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

C14H20N2O3 — CID 82624657

IUPAC2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid
SMILESCC(C)c1cc(=O)n2c(c1CC(=O)O)NCCCC2
InChIInChI=1S/C14H20N2O3/c1-9(2)10-7-12(17)16-6-4-3-5-15-14(16)11(10)8-13(18)19/h7,9,15H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyAIKSJMOAKCRNFV-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.80
Rot. Bonds3

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

2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid (PubChem CID 82624657) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid.

Molecular Properties

Compound Name2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid
PubChem CID82624657
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid
SMILESCC(C)c1cc(=O)n2c(c1CC(=O)O)NCCCC2
InChIInChI=1S/C14H20N2O3/c1-9(2)10-7-12(17)16-6-4-3-5-15-14(16)11(10)8-13(18)19/h7,9,15H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyAIKSJMOAKCRNFV-UHFFFAOYSA-N
XLogP1.80
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
The IUPAC name of 2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid (CID 82624657) is 2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid.
What is the SMILES notation for 2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
The canonical SMILES for 2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid is CC(C)c1cc(=O)n2c(c1CC(=O)O)NCCCC2.
What is the InChIKey of 2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
The InChIKey is AIKSJMOAKCRNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)10-7-12(17)16-6-4-3-5-15-14(16)11(10)8-13(18)19/h7,9,15H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid has a molecular weight of 264.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-9-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-10-yl)acetic acid is sourced from PubChem (CID 82624657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).