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

C23H17N3O3 — CID 70701580

IUPACmethyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cccc(C#N)c3)cc1N2
InChIInChI=1S/C23H17N3O3/c1-29-22(27)11-14-5-8-19-21(10-14)26-23(28)18-7-6-17(12-20(18)25-19)16-4-2-3-15(9-16)13-24/h2-10,12,25H,11H2,1H3,(H,26,28)
InChIKeyNVBCKKAQOXPYEA-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.25
Rot. Bonds3

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

methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (PubChem CID 70701580) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
PubChem CID70701580
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Namemethyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cccc(C#N)c3)cc1N2
InChIInChI=1S/C23H17N3O3/c1-29-22(27)11-14-5-8-19-21(10-14)26-23(28)18-7-6-17(12-20(18)25-19)16-4-2-3-15(9-16)13-24/h2-10,12,25H,11H2,1H3,(H,26,28)
InChIKeyNVBCKKAQOXPYEA-UHFFFAOYSA-N
XLogP4.25
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The IUPAC name of methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (CID 70701580) is methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.
What is the SMILES notation for methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The canonical SMILES for methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cccc(C#N)c3)cc1N2.
What is the InChIKey of methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The InChIKey is NVBCKKAQOXPYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c1-29-22(27)11-14-5-8-19-21(10-14)26-23(28)18-7-6-17(12-20(18)25-19)16-4-2-3-15(9-16)13-24/h2-10,12,25H,11H2,1H3,(H,26,28).
What are the key properties of methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate has a molecular weight of 383.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is sourced from PubChem (CID 70701580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).