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

C28H36N2O3 — CID 27537841

IUPAC1-[(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
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-HUROMRQRSA-N
MW448.61 g/mol
LogP6.23
Rot. Bonds6

About 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

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 (PubChem CID 27537841) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID27537841
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name1-[(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
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-HUROMRQRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(=O)N1c2ccccc2N=C2CC(C)(C)C[C@H](O)[C@@H]2[C@H]1c1ccccc1OC.
What is the InChIKey of 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?
The InChIKey is ASEVQPKUGBNXIJ-HUROMRQRSA-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,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?
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 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,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 is sourced from PubChem (CID 27537841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).