3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid

C14H20N2O3 — CID 82624651

IUPAC3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
SMILESCc1cc(=O)n2c(c1CCC(=O)O)N(C)CCCC2
InChIInChI=1S/C14H20N2O3/c1-10-9-12(17)16-8-4-3-7-15(2)14(16)11(10)5-6-13(18)19/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyXNUPQPSXSUJDOZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.40
Rot. Bonds3

About 3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid

3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid (PubChem CID 82624651) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
PubChem CID82624651
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
SMILESCc1cc(=O)n2c(c1CCC(=O)O)N(C)CCCC2
InChIInChI=1S/C14H20N2O3/c1-10-9-12(17)16-8-4-3-7-15(2)14(16)11(10)5-6-13(18)19/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyXNUPQPSXSUJDOZ-UHFFFAOYSA-N
XLogP1.40
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid 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 3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The IUPAC name of 3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid (CID 82624651) is 3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid.
What is the SMILES notation for 3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The canonical SMILES for 3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid is Cc1cc(=O)n2c(c1CCC(=O)O)N(C)CCCC2.
What is the InChIKey of 3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The InChIKey is XNUPQPSXSUJDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-9-12(17)16-8-4-3-7-15(2)14(16)11(10)5-6-13(18)19/h9H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid is sourced from PubChem (CID 82624651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).