2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid

C12H22N2O2 — CID 66552979

IUPAC2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid
SMILESC1CCC2=NCCCN2CC1.CCC(=O)O
InChIInChI=1S/C9H16N2.C3H6O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2-3(4)5/h1-8H2;2H2,1H3,(H,4,5)
InChIKeyFASXOHGQDHVDAD-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.15
Rot. Bonds1

About 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid (PubChem CID 66552979) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid
PubChem CID66552979
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid
SMILESC1CCC2=NCCCN2CC1.CCC(=O)O
InChIInChI=1S/C9H16N2.C3H6O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2-3(4)5/h1-8H2;2H2,1H3,(H,4,5)
InChIKeyFASXOHGQDHVDAD-UHFFFAOYSA-N
XLogP2.15
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid (CID 66552979) is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid is C1CCC2=NCCCN2CC1.CCC(=O)O.
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid?
The InChIKey is FASXOHGQDHVDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C3H6O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2-3(4)5/h1-8H2;2H2,1H3,(H,4,5).
What are the key properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid?
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid has a molecular weight of 226.32 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid is sourced from PubChem (CID 66552979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).