(6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C30H32N2O2 — CID 41222083

IUPAC(6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(C)cc1)C2
InChIInChI=1S/C30H32N2O2/c1-3-4-17-34-28-12-8-5-9-23(28)30-29-26(31-24-10-6-7-11-25(24)32-30)18-22(19-27(29)33)21-15-13-20(2)14-16-21/h5-16,22,30-32H,3-4,17-19H2,1-2H3/t22-,30+/m0/s1
InChIKeyCHUUUARDBSYSGD-SMSORMJASA-N
MW452.60 g/mol
LogP7.15
Rot. Bonds6

About (6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41222083) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41222083
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name(6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(C)cc1)C2
InChIInChI=1S/C30H32N2O2/c1-3-4-17-34-28-12-8-5-9-23(28)30-29-26(31-24-10-6-7-11-25(24)32-30)18-22(19-27(29)33)21-15-13-20(2)14-16-21/h5-16,22,30-32H,3-4,17-19H2,1-2H3/t22-,30+/m0/s1
InChIKeyCHUUUARDBSYSGD-SMSORMJASA-N
XLogP7.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7092464
9-(4-fluorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061180
9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064347
(6S,9R)-6-(2-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1011569
6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062420
9-(4-ethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061402
9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065140
9-(2-chlorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061301
(6S,9R)-6-(2-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40938989
(6R,9S)-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51450302
6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063831
6-(2,3-dimethoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064267

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41222083) is (6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(C)cc1)C2.
What is the InChIKey of (6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CHUUUARDBSYSGD-SMSORMJASA-N. The full InChI is InChI=1S/C30H32N2O2/c1-3-4-17-34-28-12-8-5-9-23(28)30-29-26(31-24-10-6-7-11-25(24)32-30)18-22(19-27(29)33)21-15-13-20(2)14-16-21/h5-16,22,30-32H,3-4,17-19H2,1-2H3/t22-,30+/m0/s1.
What are the key properties of (6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 452.60 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41222083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).