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

C28H36N2O3 — CID 27537839

IUPAC1-[(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
SMILESCCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)C[C@H](O)[C@H]2[C@H]1c1ccccc1OC
InChIInChI=1S/C28H36N2O3/c1-5-6-7-16-25(32)30-22-14-10-9-13-20(22)29-21-17-28(2,3)18-23(31)26(21)27(30)19-12-8-11-15-24(19)33-4/h8-15,23,26-27,31H,5-7,16-18H2,1-4H3/t23-,26-,27+/m0/s1
InChIKeyASEVQPKUGBNXIJ-MSLLRLGPSA-N
MW448.61 g/mol
LogP6.23
Rot. Bonds6

About 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

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 (PubChem CID 27537839) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID27537839
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name1-[(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
SMILESCCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)C[C@H](O)[C@H]2[C@H]1c1ccccc1OC
InChIInChI=1S/C28H36N2O3/c1-5-6-7-16-25(32)30-22-14-10-9-13-20(22)29-21-17-28(2,3)18-23(31)26(21)27(30)19-12-8-11-15-24(19)33-4/h8-15,23,26-27,31H,5-7,16-18H2,1-4H3/t23-,26-,27+/m0/s1
InChIKeyASEVQPKUGBNXIJ-MSLLRLGPSA-N
XLogP6.23
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6984892
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
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
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
CID 104537335
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)nonan-1-one
CID 3613081
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]pentan-1-one
CID 110293138
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3772918
1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 56915748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)C[C@H](O)[C@H]2[C@H]1c1ccccc1OC.
What is the InChIKey of 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?
The InChIKey is ASEVQPKUGBNXIJ-MSLLRLGPSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-5-6-7-16-25(32)30-22-14-10-9-13-20(22)29-21-17-28(2,3)18-23(31)26(21)27(30)19-12-8-11-15-24(19)33-4/h8-15,23,26-27,31H,5-7,16-18H2,1-4H3/t23-,26-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.61 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 27537839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).