(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C30H28BrF3N6O2 — CID 163383844

IUPAC(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC(C)Cc1cnn2c3c(c(=O)n(-c4ccc5c(c4)ncn5C)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3
InChIInChI=1S/C30H28BrF3N6O2/c1-16(2)9-19-13-36-40-26-14-38(28(41)18-5-7-23(31)22(11-18)30(32,33)34)17(3)10-21(26)29(42)39(27(19)40)20-6-8-25-24(12-20)35-15-37(25)4/h5-8,11-13,15-17H,9-10,14H2,1-4H3/t17-/m1/s1
InChIKeyUZNBBADLPHVZPV-QGZVFWFLSA-N
MW641.49 g/mol
LogP5.94
Rot. Bonds4

About (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-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-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383844) has the molecular formula C30H28BrF3N6O2 and a molecular weight of 641.49 g/mol. Its IUPAC name is (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-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-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163383844
Molecular FormulaC30H28BrF3N6O2
Molecular Weight641.49 g/mol
Exact Mass640.14
IUPAC Name(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC(C)Cc1cnn2c3c(c(=O)n(-c4ccc5c(c4)ncn5C)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3
InChIInChI=1S/C30H28BrF3N6O2/c1-16(2)9-19-13-36-40-26-14-38(28(41)18-5-7-23(31)22(11-18)30(32,33)34)17(3)10-21(26)29(42)39(27(19)40)20-6-8-25-24(12-20)35-15-37(25)4/h5-8,11-13,15-17H,9-10,14H2,1-4H3/t17-/m1/s1
InChIKeyUZNBBADLPHVZPV-QGZVFWFLSA-N
XLogP5.94
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-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 (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-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-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383844) is (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-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-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-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-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc5c(c4)ncn5C)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.
What is the InChIKey of (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is UZNBBADLPHVZPV-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H28BrF3N6O2/c1-16(2)9-19-13-36-40-26-14-38(28(41)18-5-7-23(31)22(11-18)30(32,33)34)17(3)10-21(26)29(42)39(27(19)40)20-6-8-25-24(12-20)35-15-37(25)4/h5-8,11-13,15-17H,9-10,14H2,1-4H3/t17-/m1/s1.
What are the key properties of (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-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-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 641.49 g/mol, XLogP of 5.94, 4 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-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163383844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).