(11S)-12-[4-bromo-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

C31H29BrF3N7O2 — CID 163384091

IUPAC(11S)-12-[4-bromo-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
SMILESCc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)[C@@H](C)C4)cc2)n[nH]1
InChIInChI=1S/C31H29BrF3N7O2/c1-16(2)11-21-14-36-42-26-15-40(29(43)20-7-10-25(32)24(13-20)31(33,34)35)17(3)12-23(26)30(44)41(28(21)42)22-8-5-19(6-9-22)27-37-18(4)38-39-27/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,37,38,39)/t17-/m0/s1
InChIKeyRLGOBASKJOXXSC-KRWDZBQOSA-N
MW668.52 g/mol
LogP6.15
Rot. Bonds5

About (11S)-12-[4-bromo-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

(11S)-12-[4-bromo-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 (PubChem CID 163384091) has the molecular formula C31H29BrF3N7O2 and a molecular weight of 668.52 g/mol. Its IUPAC name is (11S)-12-[4-bromo-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.

Molecular Properties

Compound Name(11S)-12-[4-bromo-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
PubChem CID163384091
Molecular FormulaC31H29BrF3N7O2
Molecular Weight668.52 g/mol
Exact Mass667.15
IUPAC Name(11S)-12-[4-bromo-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
SMILESCc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)[C@@H](C)C4)cc2)n[nH]1
InChIInChI=1S/C31H29BrF3N7O2/c1-16(2)11-21-14-36-42-26-15-40(29(43)20-7-10-25(32)24(13-20)31(33,34)35)17(3)12-23(26)30(44)41(28(21)42)22-8-5-19(6-9-22)27-37-18(4)38-39-27/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,37,38,39)/t17-/m0/s1
InChIKeyRLGOBASKJOXXSC-KRWDZBQOSA-N
XLogP6.15
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.52
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11S)-12-[4-bromo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-12-[4-bromo-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?
The IUPAC name of (11S)-12-[4-bromo-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 163384091) is (11S)-12-[4-bromo-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.
What is the SMILES notation for (11S)-12-[4-bromo-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?
The canonical SMILES for (11S)-12-[4-bromo-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 is Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)[C@@H](C)C4)cc2)n[nH]1.
What is the InChIKey of (11S)-12-[4-bromo-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?
The InChIKey is RLGOBASKJOXXSC-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H29BrF3N7O2/c1-16(2)11-21-14-36-42-26-15-40(29(43)20-7-10-25(32)24(13-20)31(33,34)35)17(3)12-23(26)30(44)41(28(21)42)22-8-5-19(6-9-22)27-37-18(4)38-39-27/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,37,38,39)/t17-/m0/s1.
What are the key properties of (11S)-12-[4-bromo-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?
(11S)-12-[4-bromo-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 has a molecular weight of 668.52 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-12-[4-bromo-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 is sourced from PubChem (CID 163384091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).