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

C29H28N2O4 — CID 3828725

IUPAC[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2)C3)ccc1OC(C)=O
InChIInChI=1S/C29H28N2O4/c1-3-34-27-17-20(13-14-26(27)35-18(2)32)29-28-24(30-22-11-7-8-12-23(22)31-29)15-21(16-25(28)33)19-9-5-4-6-10-19/h4-14,17,21,29-31H,3,15-16H2,1-2H3
InChIKeyHHAJOOMOZWPCHI-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.99
Rot. Bonds5

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

[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate (PubChem CID 3828725) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is [2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
PubChem CID3828725
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2)C3)ccc1OC(C)=O
InChIInChI=1S/C29H28N2O4/c1-3-34-27-17-20(13-14-26(27)35-18(2)32)29-28-24(30-22-11-7-8-12-23(22)31-29)15-21(16-25(28)33)19-9-5-4-6-10-19/h4-14,17,21,29-31H,3,15-16H2,1-2H3
InChIKeyHHAJOOMOZWPCHI-UHFFFAOYSA-N
XLogP5.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[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
6-(3,4-diethoxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063595
6-(3,4-diethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062488
[2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate
CID 94485377
[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
(6R,9R)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94485325
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282
6-(3-ethoxy-4-propan-2-yloxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062091
(6S,9R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1345729

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate?
The IUPAC name of [2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate (CID 3828725) is [2-ethoxy-4-(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-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate?
The canonical SMILES for [2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate is CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2)C3)ccc1OC(C)=O.
What is the InChIKey of [2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate?
The InChIKey is HHAJOOMOZWPCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-3-34-27-17-20(13-14-26(27)35-18(2)32)29-28-24(30-22-11-7-8-12-23(22)31-29)15-21(16-25(28)33)19-9-5-4-6-10-19/h4-14,17,21,29-31H,3,15-16H2,1-2H3.
What are the key properties of [2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate?
[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate has a molecular weight of 468.55 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate is sourced from PubChem (CID 3828725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).