methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate

C24H19N3O4 — CID 10409482

IUPACmethyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3ccc(C#N)c(OC)c3)cc1N2
InChIInChI=1S/C24H19N3O4/c1-30-22-12-16(4-5-17(22)13-25)15-6-7-18-20(11-15)26-19-8-3-14(10-23(28)31-2)9-21(19)27-24(18)29/h3-9,11-12,26H,10H2,1-2H3,(H,27,29)
InChIKeyKTAJCRXOYHGBFW-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.26
Rot. Bonds4

About methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate

methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (PubChem CID 10409482) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
PubChem CID10409482
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Namemethyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3ccc(C#N)c(OC)c3)cc1N2
InChIInChI=1S/C24H19N3O4/c1-30-22-12-16(4-5-17(22)13-25)15-6-7-18-20(11-15)26-19-8-3-14(10-23(28)31-2)9-21(19)27-24(18)29/h3-9,11-12,26H,10H2,1-2H3,(H,27,29)
InChIKeyKTAJCRXOYHGBFW-UHFFFAOYSA-N
XLogP4.26
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The IUPAC name of methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (CID 10409482) is methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.
What is the SMILES notation for methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The canonical SMILES for methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3ccc(C#N)c(OC)c3)cc1N2.
What is the InChIKey of methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The InChIKey is KTAJCRXOYHGBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-30-22-12-16(4-5-17(22)13-25)15-6-7-18-20(11-15)26-19-8-3-14(10-23(28)31-2)9-21(19)27-24(18)29/h3-9,11-12,26H,10H2,1-2H3,(H,27,29).
What are the key properties of methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate has a molecular weight of 413.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is sourced from PubChem (CID 10409482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).