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

C15H22N2O3 — CID 82626600

IUPAC3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
SMILESCC(C)c1cc(=O)n2c(c1CCC(=O)O)NCCCC2
InChIInChI=1S/C15H22N2O3/c1-10(2)12-9-13(18)17-8-4-3-7-16-15(17)11(12)5-6-14(19)20/h9-10,16H,3-8H2,1-2H3,(H,19,20)
InChIKeyOXUBHUFWYJLTPF-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.19
Rot. Bonds4

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

3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid (PubChem CID 82626600) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
PubChem CID82626600
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
SMILESCC(C)c1cc(=O)n2c(c1CCC(=O)O)NCCCC2
InChIInChI=1S/C15H22N2O3/c1-10(2)12-9-13(18)17-8-4-3-7-16-15(17)11(12)5-6-14(19)20/h9-10,16H,3-8H2,1-2H3,(H,19,20)
InChIKeyOXUBHUFWYJLTPF-UHFFFAOYSA-N
XLogP2.19
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The IUPAC name of 3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid (CID 82626600) is 3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid.
What is the SMILES notation for 3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The canonical SMILES for 3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid is CC(C)c1cc(=O)n2c(c1CCC(=O)O)NCCCC2.
What is the InChIKey of 3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
The InChIKey is OXUBHUFWYJLTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)12-9-13(18)17-8-4-3-7-16-15(17)11(12)5-6-14(19)20/h9-10,16H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid?
3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid is sourced from PubChem (CID 82626600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).