(6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C31H32N2O5 — CID 1427609

IUPAC(6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C31H32N2O5/c1-5-29(35)33-25-9-7-6-8-23(25)32-24-16-21(20-12-15-27(37-3)28(18-20)38-4)17-26(34)30(24)31(33)19-10-13-22(36-2)14-11-19/h6-15,18,21,31-32H,5,16-17H2,1-4H3/t21-,31+/m0/s1
InChIKeyQFTXLRGTPGDWAW-JCOAXYOVSA-N
MW512.61 g/mol
LogP6.02
Rot. Bonds6

About (6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1427609) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1427609
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name(6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C31H32N2O5/c1-5-29(35)33-25-9-7-6-8-23(25)32-24-16-21(20-12-15-27(37-3)28(18-20)38-4)17-26(34)30(24)31(33)19-10-13-22(36-2)14-11-19/h6-15,18,21,31-32H,5,16-17H2,1-4H3/t21-,31+/m0/s1
InChIKeyQFTXLRGTPGDWAW-JCOAXYOVSA-N
XLogP6.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 26779122
(6R,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92907555
(6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92907554
5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882890
(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
methyl 4-[(6R,9S)-9-(4-methoxyphenyl)-7-oxo-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1426255
(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)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 6559419
(6R,9R)-5-acetyl-6-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 994489
4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493524
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885
(6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41019592

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1427609) is (6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is QFTXLRGTPGDWAW-JCOAXYOVSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-5-29(35)33-25-9-7-6-8-23(25)32-24-16-21(20-12-15-27(37-3)28(18-20)38-4)17-26(34)30(24)31(33)19-10-13-22(36-2)14-11-19/h6-15,18,21,31-32H,5,16-17H2,1-4H3/t21-,31+/m0/s1.
What are the key properties of (6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 512.61 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1427609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).