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

C15H22N2O3 — CID 82626598

IUPAC2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid
SMILESCC(C)c1cc(=O)n2c(c1CC(=O)O)N(C)CCCC2
InChIInChI=1S/C15H22N2O3/c1-10(2)11-8-13(18)17-7-5-4-6-16(3)15(17)12(11)9-14(19)20/h8,10H,4-7,9H2,1-3H3,(H,19,20)
InChIKeyLNXRYVYETPUJSE-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.83
Rot. Bonds3

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

2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid (PubChem CID 82626598) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid
PubChem CID82626598
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid
SMILESCC(C)c1cc(=O)n2c(c1CC(=O)O)N(C)CCCC2
InChIInChI=1S/C15H22N2O3/c1-10(2)11-8-13(18)17-7-5-4-6-16(3)15(17)12(11)9-14(19)20/h8,10H,4-7,9H2,1-3H3,(H,19,20)
InChIKeyLNXRYVYETPUJSE-UHFFFAOYSA-N
XLogP1.83
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
The IUPAC name of 2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid (CID 82626598) is 2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid is CC(C)c1cc(=O)n2c(c1CC(=O)O)N(C)CCCC2.
What is the InChIKey of 2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
The InChIKey is LNXRYVYETPUJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)11-8-13(18)17-7-5-4-6-16(3)15(17)12(11)9-14(19)20/h8,10H,4-7,9H2,1-3H3,(H,19,20).
What are the key properties of 2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid has a molecular weight of 278.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid is sourced from PubChem (CID 82626598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).