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

C30H29BrF3N7O3 — CID 163383836

IUPAC(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-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)nnn5CCO)c12)C[C@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3
InChIInChI=1S/C30H29BrF3N7O3/c1-16(2)10-19-14-35-41-26-15-38(28(43)18-4-6-23(31)22(12-18)30(32,33)34)17(3)11-21(26)29(44)40(27(19)41)20-5-7-25-24(13-20)36-37-39(25)8-9-42/h4-7,12-14,16-17,42H,8-11,15H2,1-3H3/t17-/m0/s1
InChIKeyWSEYILCNFGOFGM-KRWDZBQOSA-N
MW672.51 g/mol
LogP4.79
Rot. Bonds6

About (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-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-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383836) has the molecular formula C30H29BrF3N7O3 and a molecular weight of 672.51 g/mol. Its IUPAC name is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-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(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163383836
Molecular FormulaC30H29BrF3N7O3
Molecular Weight672.51 g/mol
Exact Mass671.15
IUPAC Name(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-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)nnn5CCO)c12)C[C@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3
InChIInChI=1S/C30H29BrF3N7O3/c1-16(2)10-19-14-35-41-26-15-38(28(43)18-4-6-23(31)22(12-18)30(32,33)34)17(3)11-21(26)29(44)40(27(19)41)20-5-7-25-24(13-20)36-37-39(25)8-9-42/h4-7,12-14,16-17,42H,8-11,15H2,1-3H3/t17-/m0/s1
InChIKeyWSEYILCNFGOFGM-KRWDZBQOSA-N
XLogP4.79
TPSA110.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-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 (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383836) is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-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 (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-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 (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-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)nnn5CCO)c12)C[C@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.
What is the InChIKey of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is WSEYILCNFGOFGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H29BrF3N7O3/c1-16(2)10-19-14-35-41-26-15-38(28(43)18-4-6-23(31)22(12-18)30(32,33)34)17(3)11-21(26)29(44)40(27(19)41)20-5-7-25-24(13-20)36-37-39(25)8-9-42/h4-7,12-14,16-17,42H,8-11,15H2,1-3H3/t17-/m0/s1.
What are the key properties of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-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-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-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 672.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-(2-hydroxyethyl)benzotriazol-5-yl]-11-methyl-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 163383836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).