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

C27H25N3O2 — CID 1076208

IUPAC(6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccnc1
InChIInChI=1S/C27H25N3O2/c1-17-9-11-19(12-10-17)21-14-23-26(25(32)15-21)27(20-6-5-13-28-16-20)30(18(2)31)24-8-4-3-7-22(24)29-23/h3-13,16,21,27,29H,14-15H2,1-2H3/t21-,27-/m0/s1
InChIKeyONYKRRVUHYDZCK-IDISGSTGSA-N
MW423.52 g/mol
LogP5.31
Rot. Bonds2

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

(6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1076208) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1076208
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name(6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccnc1
InChIInChI=1S/C27H25N3O2/c1-17-9-11-19(12-10-17)21-14-23-26(25(32)15-21)27(20-6-5-13-28-16-20)30(18(2)31)24-8-4-3-7-22(24)29-23/h3-13,16,21,27,29H,14-15H2,1-2H3/t21-,27-/m0/s1
InChIKeyONYKRRVUHYDZCK-IDISGSTGSA-N
XLogP5.31
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(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
(6S,9R)-5-acetyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493090
(6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41068680
(6R,9S)-5-acetyl-9-(3,4-dichlorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40842004
(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
(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
4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1490542
4-[(6S,9S)-9-(4-tert-butylphenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493044

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (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) is (6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccnc1.
What is the InChIKey of (6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ONYKRRVUHYDZCK-IDISGSTGSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-17-9-11-19(12-10-17)21-14-23-26(25(32)15-21)27(20-6-5-13-28-16-20)30(18(2)31)24-8-4-3-7-22(24)29-23/h3-13,16,21,27,29H,14-15H2,1-2H3/t21-,27-/m0/s1.
What are the key properties of (6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 423.52 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1076208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).