(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C65H52Br2F6N14O4 — CID 163384221

IUPAC(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESC[C@H]1Cc2c(n3ncc(Cc4cccc(Cn5cnnc5-c5ccc(-n6c(=O)c7c(n8ncc(CC9CC9)c68)CN(C(=O)c6ccc(Br)c(C(F)(F)F)c6)[C@@H](C)C7)cc5)c4)c3n(-c3ccc(-c4nncn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C65H52Br2F6N14O4/c1-35-21-48-54(31-82(35)60(88)42-13-19-52(66)50(26-42)64(68,69)70)86-58(44(28-76-86)24-37-7-8-37)84(62(48)90)47-17-11-41(12-18-47)57-79-75-34-81(57)30-39-6-4-5-38(23-39)25-45-29-77-87-55-32-83(61(89)43-14-20-53(67)51(27-43)65(71,72)73)36(2)22-49(55)63(91)85(59(45)87)46-15-9-40(10-16-46)56-78-74-33-80(56)3/h4-6,9-20,23,26-29,33-37H,7-8,21-22,24-25,30-32H2,1-3H3/t35-,36-/m0/s1
InChIKeyDFQMSGCZFYAACK-ZPGRZCPFSA-N
MW1367.02 g/mol
LogP11.67
Rot. Bonds12

About (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384221) has the molecular formula C65H52Br2F6N14O4 and a molecular weight of 1367.02 g/mol. Its IUPAC name is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163384221
Molecular FormulaC65H52Br2F6N14O4
Molecular Weight1367.02 g/mol
Exact Mass1364.26
IUPAC Name(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESC[C@H]1Cc2c(n3ncc(Cc4cccc(Cn5cnnc5-c5ccc(-n6c(=O)c7c(n8ncc(CC9CC9)c68)CN(C(=O)c6ccc(Br)c(C(F)(F)F)c6)[C@@H](C)C7)cc5)c4)c3n(-c3ccc(-c4nncn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C65H52Br2F6N14O4/c1-35-21-48-54(31-82(35)60(88)42-13-19-52(66)50(26-42)64(68,69)70)86-58(44(28-76-86)24-37-7-8-37)84(62(48)90)47-17-11-41(12-18-47)57-79-75-34-81(57)30-39-6-4-5-38(23-39)25-45-29-77-87-55-32-83(61(89)43-14-20-53(67)51(27-43)65(71,72)73)36(2)22-49(55)63(91)85(59(45)87)46-15-9-40(10-16-46)56-78-74-33-80(56)3/h4-6,9-20,23,26-29,33-37H,7-8,21-22,24-25,30-32H2,1-3H3/t35-,36-/m0/s1
InChIKeyDFQMSGCZFYAACK-ZPGRZCPFSA-N
XLogP11.67
TPSA180.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.02
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384221) is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is C[C@H]1Cc2c(n3ncc(Cc4cccc(Cn5cnnc5-c5ccc(-n6c(=O)c7c(n8ncc(CC9CC9)c68)CN(C(=O)c6ccc(Br)c(C(F)(F)F)c6)[C@@H](C)C7)cc5)c4)c3n(-c3ccc(-c4nncn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is DFQMSGCZFYAACK-ZPGRZCPFSA-N. The full InChI is InChI=1S/C65H52Br2F6N14O4/c1-35-21-48-54(31-82(35)60(88)42-13-19-52(66)50(26-42)64(68,69)70)86-58(44(28-76-86)24-37-7-8-37)84(62(48)90)47-17-11-41(12-18-47)57-79-75-34-81(57)30-39-6-4-5-38(23-39)25-45-29-77-87-55-32-83(61(89)43-14-20-53(67)51(27-43)65(71,72)73)36(2)22-49(55)63(91)85(59(45)87)46-15-9-40(10-16-46)56-78-74-33-80(56)3/h4-6,9-20,23,26-29,33-37H,7-8,21-22,24-25,30-32H2,1-3H3/t35-,36-/m0/s1.
What are the key properties of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 1367.02 g/mol, XLogP of 11.67, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-5-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163384221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).