(6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C32H34N2O4 — CID 41019592

IUPAC(6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)CC
InChIInChI=1S/C32H34N2O4/c1-4-18-38-29-13-9-6-10-24(29)32-31-26(33-25-11-7-8-12-27(25)34(32)30(36)5-2)19-22(20-28(31)35)21-14-16-23(37-3)17-15-21/h6-17,22,32-33H,4-5,18-20H2,1-3H3/t22-,32+/m0/s1
InChIKeyFERUFQUYQKNRQF-GHRAFVERSA-N
MW510.63 g/mol
LogP6.79
Rot. Bonds7

About (6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 41019592) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is (6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID41019592
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name(6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)CC
InChIInChI=1S/C32H34N2O4/c1-4-18-38-29-13-9-6-10-24(29)32-31-26(33-25-11-7-8-12-27(25)34(32)30(36)5-2)19-22(20-28(31)35)21-14-16-23(37-3)17-15-21/h6-17,22,32-33H,4-5,18-20H2,1-3H3/t22-,32+/m0/s1
InChIKeyFERUFQUYQKNRQF-GHRAFVERSA-N
XLogP6.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,9S)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733047
(6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733048
(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
6-(2-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4295722
(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 26779122
5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3964817
(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
9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3134415
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27838833
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
(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
(6S,9S)-6-(furan-2-yl)-9-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1223018

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (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) is (6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)CC.
What is the InChIKey of (6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FERUFQUYQKNRQF-GHRAFVERSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-4-18-38-29-13-9-6-10-24(29)32-31-26(33-25-11-7-8-12-27(25)34(32)30(36)5-2)19-22(20-28(31)35)21-14-16-23(37-3)17-15-21/h6-17,22,32-33H,4-5,18-20H2,1-3H3/t22-,32+/m0/s1.
What are the key properties of (6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 510.63 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41019592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).