(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

C32H33BrN6O2 — CID 165026774

IUPAC(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
SMILESCc1ccn(-c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@H](C)C4)cc2)n1
InChIInChI=1S/C32H33BrN6O2/c1-19(2)14-24-17-34-39-29-18-36(31(40)23-6-11-28(33)20(3)15-23)22(5)16-27(29)32(41)38(30(24)39)26-9-7-25(8-10-26)37-13-12-21(4)35-37/h6-13,15,17,19,22H,14,16,18H2,1-5H3/t22-/m1/s1
InChIKeyUSFPIDAOEHBMBJ-JOCHJYFZSA-N
MW613.56 g/mol
LogP5.84
Rot. Bonds5

About (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

(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 (PubChem CID 165026774) has the molecular formula C32H33BrN6O2 and a molecular weight of 613.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165026774
Molecular FormulaC32H33BrN6O2
Molecular Weight613.56 g/mol
Exact Mass612.18
IUPAC Name(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
SMILESCc1ccn(-c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@H](C)C4)cc2)n1
InChIInChI=1S/C32H33BrN6O2/c1-19(2)14-24-17-34-39-29-18-36(31(40)23-6-11-28(33)20(3)15-23)22(5)16-27(29)32(41)38(30(24)39)26-9-7-25(8-10-26)37-13-12-21(4)35-37/h6-13,15,17,19,22H,14,16,18H2,1-5H3/t22-/m1/s1
InChIKeyUSFPIDAOEHBMBJ-JOCHJYFZSA-N
XLogP5.84
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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
CID 164953433
(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
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
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
(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
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-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate
CID 164962968
(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164975878
(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383861
(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-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
CID 163383892
4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 164992216

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccn(-c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@H](C)C4)cc2)n1.
What is the InChIKey of (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?
The InChIKey is USFPIDAOEHBMBJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H33BrN6O2/c1-19(2)14-24-17-34-39-29-18-36(31(40)23-6-11-28(33)20(3)15-23)22(5)16-27(29)32(41)38(30(24)39)26-9-7-25(8-10-26)37-13-12-21(4)35-37/h6-13,15,17,19,22H,14,16,18H2,1-5H3/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 613.56 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165026774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).