(6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C24H25F3N2O — CID 7084279

IUPAC(6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H25F3N2O/c1-13-9-17-18(10-14(13)2)29-22(15-7-5-6-8-16(15)24(25,26)27)21-19(28-17)11-23(3,4)12-20(21)30/h5-10,22,28-29H,11-12H2,1-4H3/t22-/m0/s1
InChIKeyBWJAZSVXINQMIY-QFIPXVFZSA-N
MW414.47 g/mol
LogP6.54
Rot. Bonds1

About (6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 7084279) has the molecular formula C24H25F3N2O and a molecular weight of 414.47 g/mol. Its IUPAC name is (6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID7084279
Molecular FormulaC24H25F3N2O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name(6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H25F3N2O/c1-13-9-17-18(10-14(13)2)29-22(15-7-5-6-8-16(15)24(25,26)27)21-19(28-17)11-23(3,4)12-20(21)30/h5-10,22,28-29H,11-12H2,1-4H3/t22-/m0/s1
InChIKeyBWJAZSVXINQMIY-QFIPXVFZSA-N
XLogP6.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(2-hydroxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3152933
(6R)-6-(2,5-difluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1038717
(4S)-7,7-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248804
(6S)-6-(2-hydroxy-3-prop-2-enylphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7493655
(6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1476855
(6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 713973
(6R)-6-(2-hydroxy-5-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1086070
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919
(6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1395902
2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3791553
(6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7092805

Frequently Asked Questions

What is the IUPAC name of (6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 7084279) is (6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)N[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BWJAZSVXINQMIY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25F3N2O/c1-13-9-17-18(10-14(13)2)29-22(15-7-5-6-8-16(15)24(25,26)27)21-19(28-17)11-23(3,4)12-20(21)30/h5-10,22,28-29H,11-12H2,1-4H3/t22-/m0/s1.
What are the key properties of (6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 414.47 g/mol, XLogP of 6.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7084279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).