(6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C35H33N3O5 — CID 1044414

IUPAC(6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccc(C)cc4)C3)[C@@H]2c2cccnc2)cc(OC)c1OC
InChIInChI=1S/C35H33N3O5/c1-21-11-13-22(14-12-21)24-16-27-32(29(39)17-24)33(23-8-7-15-36-20-23)38(28-10-6-5-9-26(28)37-27)35(40)25-18-30(41-2)34(43-4)31(19-25)42-3/h5-15,18-20,24,33,37H,16-17H2,1-4H3/t24-,33+/m1/s1
InChIKeyPCEKRTASLDKZSE-IANOAQMISA-N
MW575.67 g/mol
LogP6.63
Rot. Bonds6

About (6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1044414) has the molecular formula C35H33N3O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is (6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1044414
Molecular FormulaC35H33N3O5
Molecular Weight575.67 g/mol
Exact Mass575.24
IUPAC Name(6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccc(C)cc4)C3)[C@@H]2c2cccnc2)cc(OC)c1OC
InChIInChI=1S/C35H33N3O5/c1-21-11-13-22(14-12-21)24-16-27-32(29(39)17-24)33(23-8-7-15-36-20-23)38(28-10-6-5-9-26(28)37-27)35(40)25-18-30(41-2)34(43-4)31(19-25)42-3/h5-15,18-20,24,33,37H,16-17H2,1-4H3/t24-,33+/m1/s1
InChIKeyPCEKRTASLDKZSE-IANOAQMISA-N
XLogP6.63
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1076208
(6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493104
(6R,9S)-5-acetyl-9-phenyl-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1131888
(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1045178
(6S,9S)-5-benzoyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 51461337
(6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1045180
(6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1336523
(6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 98217869
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3997015
(6S,9R)-9-(4-methoxyphenyl)-5-(3-methylbutanoyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1425539
(6S,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27847801

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1044414) is (6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccc(C)cc4)C3)[C@@H]2c2cccnc2)cc(OC)c1OC.
What is the InChIKey of (6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PCEKRTASLDKZSE-IANOAQMISA-N. The full InChI is InChI=1S/C35H33N3O5/c1-21-11-13-22(14-12-21)24-16-27-32(29(39)17-24)33(23-8-7-15-36-20-23)38(28-10-6-5-9-26(28)37-27)35(40)25-18-30(41-2)34(43-4)31(19-25)42-3/h5-15,18-20,24,33,37H,16-17H2,1-4H3/t24-,33+/m1/s1.
What are the key properties of (6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 575.67 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-(4-methylphenyl)-6-pyridin-3-yl-5-(3,4,5-trimethoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1044414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).