[2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate

C28H26N2O4 — CID 1038625

IUPAC[2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
SMILESCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O
InChIInChI=1S/C28H26N2O4/c1-17(31)34-25-13-12-19(16-26(25)33-2)28-27-23(29-21-10-6-7-11-22(21)30-28)14-20(15-24(27)32)18-8-4-3-5-9-18/h3-13,16,20,28-30H,14-15H2,1-2H3/t20-,28+/m1/s1
InChIKeySXBAXNMJXXZIDI-NGOKVRLYSA-N
MW454.53 g/mol
LogP5.60
Rot. Bonds4

About [2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate

[2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate (PubChem CID 1038625) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is [2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
PubChem CID1038625
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name[2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
SMILESCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O
InChIInChI=1S/C28H26N2O4/c1-17(31)34-25-13-12-19(16-26(25)33-2)28-27-23(29-21-10-6-7-11-22(21)30-28)14-20(15-24(27)32)18-8-4-3-5-9-18/h3-13,16,20,28-30H,14-15H2,1-2H3/t20-,28+/m1/s1
InChIKeySXBAXNMJXXZIDI-NGOKVRLYSA-N
XLogP5.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate with MolForge

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Related Compounds

[2-methoxy-4-[(6R,9S)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 1018988
[4-[9-(4-fluorophenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]-2-methoxyphenyl] acetate
CID 17063756
[2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 1018986
[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
CID 3828725
[4-[(6S,9R)-9-(1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]-2-methoxyphenyl] acetate
CID 1335000
(6R,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092174
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1128141
(6S,9S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039479
6-(3-methoxy-4-propoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2878690
(6R,9S)-6-(3-methoxy-4-propoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084376
[2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 17065092
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1089576

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate (CID 1038625) is [2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate is COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
The InChIKey is SXBAXNMJXXZIDI-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-17(31)34-25-13-12-19(16-26(25)33-2)28-27-23(29-21-10-6-7-11-22(21)30-28)14-20(15-24(27)32)18-8-4-3-5-9-18/h3-13,16,20,28-30H,14-15H2,1-2H3/t20-,28+/m1/s1.
What are the key properties of [2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
[2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate has a molecular weight of 454.53 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate is sourced from PubChem (CID 1038625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).