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

C30H32N2O3 — CID 7092464

IUPAC(6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2
InChIInChI=1S/C30H32N2O3/c1-3-4-17-35-28-12-8-5-9-23(28)30-29-26(31-24-10-6-7-11-25(24)32-30)18-21(19-27(29)33)20-13-15-22(34-2)16-14-20/h5-16,21,30-32H,3-4,17-19H2,1-2H3/t21-,30-/m1/s1
InChIKeyCCNZIOUKGHPZEF-IIMAJNMQSA-N
MW468.60 g/mol
LogP6.85
Rot. Bonds7

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

(6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7092464) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is (6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7092464
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name(6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2
InChIInChI=1S/C30H32N2O3/c1-3-4-17-35-28-12-8-5-9-23(28)30-29-26(31-24-10-6-7-11-25(24)32-30)18-21(19-27(29)33)20-13-15-22(34-2)16-14-20/h5-16,21,30-32H,3-4,17-19H2,1-2H3/t21-,30-/m1/s1
InChIKeyCCNZIOUKGHPZEF-IIMAJNMQSA-N
XLogP6.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S,9R)-6-(2-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1011569
(6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41222083
(6R,9S)-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51450302
9-(4-fluorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061180
9-(4-ethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061402
9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064347
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
(6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088172
6-(2-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064894
(6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1123020
9-(4-fluorophenyl)-6-(3-methoxy-2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062390

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7092464) is (6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2.
What is the InChIKey of (6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CCNZIOUKGHPZEF-IIMAJNMQSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-3-4-17-35-28-12-8-5-9-23(28)30-29-26(31-24-10-6-7-11-25(24)32-30)18-21(19-27(29)33)20-13-15-22(34-2)16-14-20/h5-16,21,30-32H,3-4,17-19H2,1-2H3/t21-,30-/m1/s1.
What are the key properties of (6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 468.60 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7092464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).