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

C34H27F3N2O3 — CID 40733705

IUPAC(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2ccccc2OCc2ccccc2)CC2=C1[C@H](c1ccccc1)N(C(=O)C(F)(F)F)c1ccccc1N2
InChIInChI=1S/C34H27F3N2O3/c35-34(36,37)33(41)39-28-17-9-8-16-26(28)38-27-19-24(20-29(40)31(27)32(39)23-13-5-2-6-14-23)25-15-7-10-18-30(25)42-21-22-11-3-1-4-12-22/h1-18,24,32,38H,19-21H2/t24-,32+/m1/s1
InChIKeyALUUFLRYCQOAEX-QNLPTKCRSA-N
MW568.60 g/mol
LogP7.73
Rot. Bonds5

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

(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40733705) has the molecular formula C34H27F3N2O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is (6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID40733705
Molecular FormulaC34H27F3N2O3
Molecular Weight568.60 g/mol
Exact Mass568.20
IUPAC Name(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2ccccc2OCc2ccccc2)CC2=C1[C@H](c1ccccc1)N(C(=O)C(F)(F)F)c1ccccc1N2
InChIInChI=1S/C34H27F3N2O3/c35-34(36,37)33(41)39-28-17-9-8-16-26(28)38-27-19-24(20-29(40)31(27)32(39)23-13-5-2-6-14-23)25-15-7-10-18-30(25)42-21-22-11-3-1-4-12-22/h1-18,24,32,38H,19-21H2/t24-,32+/m1/s1
InChIKeyALUUFLRYCQOAEX-QNLPTKCRSA-N
XLogP7.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40838389
(6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733064
(6R,9R)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733065
9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3134415
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27838833
(6R,9S)-6-(2-ethoxyphenyl)-9-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128108
6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2886108
(6S,9S)-6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51449546
9-(4-chlorophenyl)-6-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3765568
(6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 94482036
(6S,9S)-6-(3-methoxyphenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493084
(6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 99661876

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40733705) is (6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1C[C@H](c2ccccc2OCc2ccccc2)CC2=C1[C@H](c1ccccc1)N(C(=O)C(F)(F)F)c1ccccc1N2.
What is the InChIKey of (6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ALUUFLRYCQOAEX-QNLPTKCRSA-N. The full InChI is InChI=1S/C34H27F3N2O3/c35-34(36,37)33(41)39-28-17-9-8-16-26(28)38-27-19-24(20-29(40)31(27)32(39)23-13-5-2-6-14-23)25-15-7-10-18-30(25)42-21-22-11-3-1-4-12-22/h1-18,24,32,38H,19-21H2/t24-,32+/m1/s1.
What are the key properties of (6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 568.60 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40733705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).