3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid

C14H18N2O3 — CID 84638868

IUPAC3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)NC(=O)CCN2CCC(=O)O
InChIInChI=1S/C14H18N2O3/c1-9-7-10(2)14-11(8-9)15-12(17)3-5-16(14)6-4-13(18)19/h7-8H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyQZWFWSMDSLUTQR-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.93
Rot. Bonds3

About 3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid

3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid (PubChem CID 84638868) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
PubChem CID84638868
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)NC(=O)CCN2CCC(=O)O
InChIInChI=1S/C14H18N2O3/c1-9-7-10(2)14-11(8-9)15-12(17)3-5-16(14)6-4-13(18)19/h7-8H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyQZWFWSMDSLUTQR-UHFFFAOYSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid?
The IUPAC name of 3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid (CID 84638868) is 3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid.
What is the SMILES notation for 3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid?
The canonical SMILES for 3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid is Cc1cc(C)c2c(c1)NC(=O)CCN2CCC(=O)O.
What is the InChIKey of 3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid?
The InChIKey is QZWFWSMDSLUTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-7-10(2)14-11(8-9)15-12(17)3-5-16(14)6-4-13(18)19/h7-8H,3-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid?
3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid is sourced from PubChem (CID 84638868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).