4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C186H196Br6N34O14 — CID 164967137

IUPAC4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC1=NC(c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@@H](C)C4)cc2)=CC1.CC1=NC(c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@H](C)C4)cc2)=CC1.CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(C)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(C)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@H](C)C3)cc1.Cc1cc(C(=O)N2Cc3c(c(=O)n(-c4cc5ncn(C)c5cn4)c4c(CC(C)C)cnn34)C[C@@H]2C)ccc1Br.Cc1cc(C(=O)N2Cc3c(c(=O)n(-c4cc5ncn(C)c5cn4)c4c(CC(C)C)cnn34)C[C@H]2C)ccc1Br
InChIInChI=1S/2C33H34BrN5O2.2C31H34BrN5O3.2C29H30BrN7O2/c2*1-19(2)14-25-17-35-39-30-18-37(32(40)24-9-12-28(34)20(3)15-24)22(5)16-27(30)33(41)38(31(25)39)26-10-7-23(8-11-26)29-13-6-21(4)36-29;2*1-17(2)13-24-20(5)34-37-27-16-35(30(39)22-9-12-26(32)18(3)14-22)19(4)15-25(27)31(40)36(29(24)37)23-10-7-21(8-11-23)28(38)33-6;2*1-16(2)8-20-12-33-37-25-14-35(28(38)19-6-7-22(30)17(3)9-19)18(4)10-21(25)29(39)36(27(20)37)26-11-23-24(13-31-26)34(5)15-32-23/h2*7-13,15,17,19,22H,6,14,16,18H2,1-5H3;2*7-12,14,17,19H,13,15-16H2,1-6H3,(H,33,38);2*6-7,9,11-13,15-16,18H,8,10,14H2,1-5H3/t2*22-;2*19-;2*18-/m101010/s1
InChIKeyCQASRDUPQCABMN-CPVABBFSSA-N
MW3611.26 g/mol
LogP32.36
Rot. Bonds28

About 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164967137) has the molecular formula C186H196Br6N34O14 and a molecular weight of 3611.26 g/mol. Its IUPAC name is 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID164967137
Molecular FormulaC186H196Br6N34O14
Molecular Weight3611.26 g/mol
Exact Mass3603.08
IUPAC Name4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC1=NC(c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@@H](C)C4)cc2)=CC1.CC1=NC(c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@H](C)C4)cc2)=CC1.CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(C)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(C)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@H](C)C3)cc1.Cc1cc(C(=O)N2Cc3c(c(=O)n(-c4cc5ncn(C)c5cn4)c4c(CC(C)C)cnn34)C[C@@H]2C)ccc1Br.Cc1cc(C(=O)N2Cc3c(c(=O)n(-c4cc5ncn(C)c5cn4)c4c(CC(C)C)cnn34)C[C@H]2C)ccc1Br
InChIInChI=1S/2C33H34BrN5O2.2C31H34BrN5O3.2C29H30BrN7O2/c2*1-19(2)14-25-17-35-39-30-18-37(32(40)24-9-12-28(34)20(3)15-24)22(5)16-27(30)33(41)38(31(25)39)26-10-7-23(8-11-26)29-13-6-21(4)36-29;2*1-17(2)13-24-20(5)34-37-27-16-35(30(39)22-9-12-26(32)18(3)14-22)19(4)15-25(27)31(40)36(29(24)37)23-10-7-21(8-11-23)28(38)33-6;2*1-16(2)8-20-12-33-37-25-14-35(28(38)19-6-7-22(30)17(3)9-19)18(4)10-21(25)29(39)36(27(20)37)26-11-23-24(13-31-26)34(5)15-32-23/h2*7-13,15,17,19,22H,6,14,16,18H2,1-5H3;2*7-12,14,17,19H,13,15-16H2,1-6H3,(H,33,38);2*6-7,9,11-13,15-16,18H,8,10,14H2,1-5H3/t2*22-;2*19-;2*18-/m101010/s1
InChIKeyCQASRDUPQCABMN-CPVABBFSSA-N
XLogP32.36
TPSA502.00 Ų
H-Bond Donors2
H-Bond Acceptors40
Rotatable Bonds28
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003611.26
LogP ≤ 532.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1040

Analyze 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164967139
4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 165104045
4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 164953433
6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide
CID 164979197
(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(3-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 165026774
CID 163384220
CID 163384220
(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163384022
(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[1-methyl-5-(4-methyl-4H-pyrazol-3-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[1-methyl-5-(4-methyl-4H-pyrazol-3-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide;6-[(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-8-oxo-5-prop-2-enyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-8-oxo-5-prop-2-enyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 164979193
(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyltriazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163384116
5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 165065632
4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 163383899
(11S)-5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 165056792

Frequently Asked Questions

What is the IUPAC name of 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164967137) is 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC1=NC(c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@@H](C)C4)cc2)=CC1.CC1=NC(c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@H](C)C4)cc2)=CC1.CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(C)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(C)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@H](C)C3)cc1.Cc1cc(C(=O)N2Cc3c(c(=O)n(-c4cc5ncn(C)c5cn4)c4c(CC(C)C)cnn34)C[C@@H]2C)ccc1Br.Cc1cc(C(=O)N2Cc3c(c(=O)n(-c4cc5ncn(C)c5cn4)c4c(CC(C)C)cnn34)C[C@H]2C)ccc1Br.
What is the InChIKey of 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is CQASRDUPQCABMN-CPVABBFSSA-N. The full InChI is InChI=1S/2C33H34BrN5O2.2C31H34BrN5O3.2C29H30BrN7O2/c2*1-19(2)14-25-17-35-39-30-18-37(32(40)24-9-12-28(34)20(3)15-24)22(5)16-27(30)33(41)38(31(25)39)26-10-7-23(8-11-26)29-13-6-21(4)36-29;2*1-17(2)13-24-20(5)34-37-27-16-35(30(39)22-9-12-26(32)18(3)14-22)19(4)15-25(27)31(40)36(29(24)37)23-10-7-21(8-11-23)28(38)33-6;2*1-16(2)8-20-12-33-37-25-14-35(28(38)19-6-7-22(30)17(3)9-19)18(4)10-21(25)29(39)36(27(20)37)26-11-23-24(13-31-26)34(5)15-32-23/h2*7-13,15,17,19,22H,6,14,16,18H2,1-5H3;2*7-12,14,17,19H,13,15-16H2,1-6H3,(H,33,38);2*6-7,9,11-13,15-16,18H,8,10,14H2,1-5H3/t2*22-;2*19-;2*18-/m101010/s1.
What are the key properties of 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 3611.26 g/mol, XLogP of 32.36, 28 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4,11-dimethyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-(3-methylimidazo[4,5-c]pyridin-6-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 164967137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).