3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid

C14H20N2O3 — CID 82624656

IUPAC3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
SMILESCCc1cc(=O)n2c(c1CCC(=O)O)NCCCC2
InChIInChI=1S/C14H20N2O3/c1-2-10-9-12(17)16-8-4-3-7-15-14(16)11(10)5-6-13(18)19/h9,15H,2-8H2,1H3,(H,18,19)
InChIKeyVOEPJQCCDOYNTG-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.63
Rot. Bonds4

About 3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid

3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid (PubChem CID 82624656) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid.

Molecular Properties

Compound Name3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
PubChem CID82624656
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
SMILESCCc1cc(=O)n2c(c1CCC(=O)O)NCCCC2
InChIInChI=1S/C14H20N2O3/c1-2-10-9-12(17)16-8-4-3-7-15-14(16)11(10)5-6-13(18)19/h9,15H,2-8H2,1H3,(H,18,19)
InChIKeyVOEPJQCCDOYNTG-UHFFFAOYSA-N
XLogP1.63
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The IUPAC name of 3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid (CID 82624656) is 3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid.
What is the SMILES notation for 3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The canonical SMILES for 3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid is CCc1cc(=O)n2c(c1CCC(=O)O)NCCCC2.
What is the InChIKey of 3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The InChIKey is VOEPJQCCDOYNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-10-9-12(17)16-8-4-3-7-15-14(16)11(10)5-6-13(18)19/h9,15H,2-8H2,1H3,(H,18,19).
What are the key properties of 3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-ethyl-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid is sourced from PubChem (CID 82624656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).