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

C25H19N3O3 — CID 45271175

IUPACmethyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cccc4cnccc34)cc1N2
InChIInChI=1S/C25H19N3O3/c1-31-24(29)12-15-5-8-21-23(11-15)28-25(30)20-7-6-16(13-22(20)27-21)18-4-2-3-17-14-26-10-9-19(17)18/h2-11,13-14,27H,12H2,1H3,(H,28,30)
InChIKeyBOBQYWDGQQZXQH-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.93
Rot. Bonds3

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

methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate (PubChem CID 45271175) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate
PubChem CID45271175
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Namemethyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cccc4cnccc34)cc1N2
InChIInChI=1S/C25H19N3O3/c1-31-24(29)12-15-5-8-21-23(11-15)28-25(30)20-7-6-16(13-22(20)27-21)18-4-2-3-17-14-26-10-9-19(17)18/h2-11,13-14,27H,12H2,1H3,(H,28,30)
InChIKeyBOBQYWDGQQZXQH-UHFFFAOYSA-N
XLogP4.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate?
The IUPAC name of methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate (CID 45271175) is methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate.
What is the SMILES notation for methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate?
The canonical SMILES for methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate is COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cccc4cnccc34)cc1N2.
What is the InChIKey of methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate?
The InChIKey is BOBQYWDGQQZXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c1-31-24(29)12-15-5-8-21-23(11-15)28-25(30)20-7-6-16(13-22(20)27-21)18-4-2-3-17-14-26-10-9-19(17)18/h2-11,13-14,27H,12H2,1H3,(H,28,30).
What are the key properties of methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate?
methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate has a molecular weight of 409.45 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate is sourced from PubChem (CID 45271175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).