(6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C25H28N2O4 — CID 6984892

IUPAC(6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C25H28N2O4/c1-5-22(30)27-18-9-7-6-8-16(18)26-17-13-25(2,3)14-20(29)23(17)24(27)15-10-11-19(28)21(12-15)31-4/h6-12,23-24,28H,5,13-14H2,1-4H3/t23?,24-/m0/s1
InChIKeyNRMJNOXSFVLAJW-CGAIIQECSA-N
MW420.51 g/mol
LogP4.98
Rot. Bonds3

About (6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 6984892) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID6984892
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C25H28N2O4/c1-5-22(30)27-18-9-7-6-8-16(18)26-17-13-25(2,3)14-20(29)23(17)24(27)15-10-11-19(28)21(12-15)31-4/h6-12,23-24,28H,5,13-14H2,1-4H3/t23?,24-/m0/s1
InChIKeyNRMJNOXSFVLAJW-CGAIIQECSA-N
XLogP4.98
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 25220915
6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23889711
4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23917695
5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 91496115
(10S)-10-(3-ethoxy-4-hydroxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7317437
1-[(6S,6aR,7S)-7-hydroxy-6-(2-methoxyphenyl)-9,9-dimethyl-6a,7,8,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]hexan-1-one
CID 27537841
1-[(6S,6aS,7S)-7-hydroxy-6-(2-methoxyphenyl)-9,9-dimethyl-6a,7,8,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]hexan-1-one
CID 27537839
9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23833498
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7909984
4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 6984470
6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4748893

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 6984892) is (6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of (6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NRMJNOXSFVLAJW-CGAIIQECSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-5-22(30)27-18-9-7-6-8-16(18)26-17-13-25(2,3)14-20(29)23(17)24(27)15-10-11-19(28)21(12-15)31-4/h6-12,23-24,28H,5,13-14H2,1-4H3/t23?,24-/m0/s1.
What are the key properties of (6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 420.51 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 6984892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).