(6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C32H34N2O4 — CID 41039054

IUPAC(6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C32H34N2O4/c1-5-17-38-27-16-15-22(18-28(27)37-4)30-29-24(19-32(2,3)20-26(29)35)33-23-13-9-10-14-25(23)34(30)31(36)21-11-7-6-8-12-21/h6-16,18,30,33H,5,17,19-20H2,1-4H3/t30-/m1/s1
InChIKeyOROFVDOVUZWYDN-SSEXGKCCSA-N
MW510.63 g/mol
LogP6.94
Rot. Bonds6

About (6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41039054) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is (6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41039054
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name(6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C32H34N2O4/c1-5-17-38-27-16-15-22(18-28(27)37-4)30-29-24(19-32(2,3)20-26(29)35)33-23-13-9-10-14-25(23)34(30)31(36)21-11-7-6-8-12-21/h6-16,18,30,33H,5,17,19-20H2,1-4H3/t30-/m1/s1
InChIKeyOROFVDOVUZWYDN-SSEXGKCCSA-N
XLogP6.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3772918
5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4197946
(6R)-5-benzoyl-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019631
5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3565522
(6R)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51454622
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
5-benzoyl-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867693
(6S)-5-benzoyl-6-(2-ethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41043391
5-benzoyl-6-(2-ethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4554908
4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile
CID 3830047
(6S)-5-benzoyl-9,9-dimethyl-6-(4-propan-2-yloxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40991102

Frequently Asked Questions

What is the IUPAC name of (6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41039054) is (6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of (6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is OROFVDOVUZWYDN-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-5-17-38-27-16-15-22(18-28(27)37-4)30-29-24(19-32(2,3)20-26(29)35)33-23-13-9-10-14-25(23)34(30)31(36)21-11-7-6-8-12-21/h6-16,18,30,33H,5,17,19-20H2,1-4H3/t30-/m1/s1.
What are the key properties of (6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 510.63 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-benzoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41039054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).