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

C25H28N2O2 — CID 7278745

IUPAC(6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H28N2O2/c1-3-4-12-23(29)27-21-10-6-5-8-19(21)26-20-9-7-11-22(28)24(20)25(27)18-15-13-17(2)14-16-18/h5-6,8,10,13-16,25-26H,3-4,7,9,11-12H2,1-2H3/t25-/m0/s1
InChIKeyXKARAJRSGYUTGF-VWLOTQADSA-N
MW388.51 g/mol
LogP5.69
Rot. Bonds4

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

(6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 7278745) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID7278745
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name(6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H28N2O2/c1-3-4-12-23(29)27-21-10-6-5-8-19(21)26-20-9-7-11-22(28)24(20)25(27)18-15-13-17(2)14-16-18/h5-6,8,10,13-16,25-26H,3-4,7,9,11-12H2,1-2H3/t25-/m0/s1
InChIKeyXKARAJRSGYUTGF-VWLOTQADSA-N
XLogP5.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6S,9R)-5-hexanoyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40902098
5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 15991919
(6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40897471
(6S)-6-(4-fluorophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7066404
5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one
CID 147206322
(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 713119
(6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41172473
(6R)-6-(3,4-dichlorophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7500715
4-[(6R,9S)-6-(4-methylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1212380
5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 22330329
(6R)-5-butanoyl-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41173015
(6R,9S)-5-hexanoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41068725

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 7278745) is (6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XKARAJRSGYUTGF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-3-4-12-23(29)27-21-10-6-5-8-19(21)26-20-9-7-11-22(28)24(20)25(27)18-15-13-17(2)14-16-18/h5-6,8,10,13-16,25-26H,3-4,7,9,11-12H2,1-2H3/t25-/m0/s1.
What are the key properties of (6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 388.51 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7278745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).