2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid

C17H15ClN2O3 — CID 69219483

IUPAC2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc2c(c1)NC(=O)c1ccc(Cl)cc1N2
InChIInChI=1S/C17H15ClN2O3/c1-17(2,16(22)23)9-3-6-12-14(7-9)20-15(21)11-5-4-10(18)8-13(11)19-12/h3-8,19H,1-2H3,(H,20,21)(H,22,23)
InChIKeyZTCJASACWQDRJE-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.01
Rot. Bonds2

About 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid

2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid (PubChem CID 69219483) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid
PubChem CID69219483
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc2c(c1)NC(=O)c1ccc(Cl)cc1N2
InChIInChI=1S/C17H15ClN2O3/c1-17(2,16(22)23)9-3-6-12-14(7-9)20-15(21)11-5-4-10(18)8-13(11)19-12/h3-8,19H,1-2H3,(H,20,21)(H,22,23)
InChIKeyZTCJASACWQDRJE-UHFFFAOYSA-N
XLogP4.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid (CID 69219483) is 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc2c(c1)NC(=O)c1ccc(Cl)cc1N2.
What is the InChIKey of 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid?
The InChIKey is ZTCJASACWQDRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-17(2,16(22)23)9-3-6-12-14(7-9)20-15(21)11-5-4-10(18)8-13(11)19-12/h3-8,19H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid?
2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid has a molecular weight of 330.77 g/mol, XLogP of 4.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 69219483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).