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

C12H16N2O3 — CID 96594761

IUPAC2-(1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid
SMILESCN1CCCCn2c1c(CC(=O)O)ccc2=O
InChIInChI=1S/C12H16N2O3/c1-13-6-2-3-7-14-10(15)5-4-9(12(13)14)8-11(16)17/h4-5H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyRXSRKCXCBJGLFY-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.71
Rot. Bonds2

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

2-(1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid (PubChem CID 96594761) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid
PubChem CID96594761
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid
SMILESCN1CCCCn2c1c(CC(=O)O)ccc2=O
InChIInChI=1S/C12H16N2O3/c1-13-6-2-3-7-14-10(15)5-4-9(12(13)14)8-11(16)17/h4-5H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyRXSRKCXCBJGLFY-UHFFFAOYSA-N
XLogP0.71
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.71
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-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
The IUPAC name of 2-(1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid (CID 96594761) is 2-(1-methyl-7-oxo-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-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid is CN1CCCCn2c1c(CC(=O)O)ccc2=O.
What is the InChIKey of 2-(1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
The InChIKey is RXSRKCXCBJGLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13-6-2-3-7-14-10(15)5-4-9(12(13)14)8-11(16)17/h4-5H,2-3,6-8H2,1H3,(H,16,17).
What are the key properties of 2-(1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid?
2-(1-methyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid has a molecular weight of 236.27 g/mol, XLogP of 0.71, 2 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-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)acetic acid is sourced from PubChem (CID 96594761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).