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

C15H22N2O3 — CID 82626597

IUPAC3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
SMILESCCc1cc(=O)n2c(c1CCC(=O)O)N(C)CCCC2
InChIInChI=1S/C15H22N2O3/c1-3-11-10-13(18)17-9-5-4-8-16(2)15(17)12(11)6-7-14(19)20/h10H,3-9H2,1-2H3,(H,19,20)
InChIKeyJQGYNRZBDCVEMB-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.66
Rot. Bonds4

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

3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid (PubChem CID 82626597) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid.

Molecular Properties

Compound Name3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
PubChem CID82626597
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
SMILESCCc1cc(=O)n2c(c1CCC(=O)O)N(C)CCCC2
InChIInChI=1S/C15H22N2O3/c1-3-11-10-13(18)17-9-5-4-8-16(2)15(17)12(11)6-7-14(19)20/h10H,3-9H2,1-2H3,(H,19,20)
InChIKeyJQGYNRZBDCVEMB-UHFFFAOYSA-N
XLogP1.66
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The IUPAC name of 3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid (CID 82626597) is 3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid.
What is the SMILES notation for 3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The canonical SMILES for 3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid is CCc1cc(=O)n2c(c1CCC(=O)O)N(C)CCCC2.
What is the InChIKey of 3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The InChIKey is JQGYNRZBDCVEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-11-10-13(18)17-9-5-4-8-16(2)15(17)12(11)6-7-14(19)20/h10H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-ethyl-1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid is sourced from PubChem (CID 82626597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).