1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid

C14H20N2O3 — CID 82624650

IUPAC1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid
SMILESCC(C)c1cc(=O)n2c(c1C(=O)O)N(C)CCCC2
InChIInChI=1S/C14H20N2O3/c1-9(2)10-8-11(17)16-7-5-4-6-15(3)13(16)12(10)14(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyGKBRVXBWXYUXFV-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.90
Rot. Bonds2

About 1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid

1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid (PubChem CID 82624650) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid.

Molecular Properties

Compound Name1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid
PubChem CID82624650
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid
SMILESCC(C)c1cc(=O)n2c(c1C(=O)O)N(C)CCCC2
InChIInChI=1S/C14H20N2O3/c1-9(2)10-8-11(17)16-7-5-4-6-15(3)13(16)12(10)14(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyGKBRVXBWXYUXFV-UHFFFAOYSA-N
XLogP1.90
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid?
The IUPAC name of 1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid (CID 82624650) is 1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid.
What is the SMILES notation for 1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid?
The canonical SMILES for 1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid is CC(C)c1cc(=O)n2c(c1C(=O)O)N(C)CCCC2.
What is the InChIKey of 1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid?
The InChIKey is GKBRVXBWXYUXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)10-8-11(17)16-7-5-4-6-15(3)13(16)12(10)14(18)19/h8-9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid?
1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-oxo-9-propan-2-yl-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid is sourced from PubChem (CID 82624650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).