(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

C37H32ClF3N2O5 — CID 99661876

IUPAC(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
SMILESCCOc1cc([C@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C37H32ClF3N2O5/c1-3-47-33-20-24(12-17-32(33)48-21-22-8-13-26(38)14-9-22)35-34-29(18-25(19-31(34)44)23-10-15-27(46-2)16-11-23)42-28-6-4-5-7-30(28)43(35)36(45)37(39,40)41/h4-17,20,25,35,42H,3,18-19,21H2,1-2H3/t25-,35-/m0/s1
InChIKeyCEZRSJBMXRYZSG-LHAPQZOASA-N
MW677.12 g/mol
LogP8.79
Rot. Bonds8

About (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

(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 (PubChem CID 99661876) has the molecular formula C37H32ClF3N2O5 and a molecular weight of 677.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99661876
Molecular FormulaC37H32ClF3N2O5
Molecular Weight677.12 g/mol
Exact Mass676.20
IUPAC Name(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
SMILESCCOc1cc([C@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C37H32ClF3N2O5/c1-3-47-33-20-24(12-17-32(33)48-21-22-8-13-26(38)14-9-22)35-34-29(18-25(19-31(34)44)23-10-15-27(46-2)16-11-23)42-28-6-4-5-7-30(28)43(35)36(45)37(39,40)41/h4-17,20,25,35,42H,3,18-19,21H2,1-2H3/t25-,35-/m0/s1
InChIKeyCEZRSJBMXRYZSG-LHAPQZOASA-N
XLogP8.79
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.12
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(6S,9S)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 99660889
(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
(6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92905548
(6S,9R)-6-(2-chlorophenyl)-9-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1387479
(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
(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
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,9R)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94485325
(6R,9S)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94484305
(6S,9R)-5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128147
5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882890
5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3565522

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is CEZRSJBMXRYZSG-LHAPQZOASA-N. The full InChI is InChI=1S/C37H32ClF3N2O5/c1-3-47-33-20-24(12-17-32(33)48-21-22-8-13-26(38)14-9-22)35-34-29(18-25(19-31(34)44)23-10-15-27(46-2)16-11-23)42-28-6-4-5-7-30(28)43(35)36(45)37(39,40)41/h4-17,20,25,35,42H,3,18-19,21H2,1-2H3/t25-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 677.12 g/mol, XLogP of 8.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99661876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).