4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate

C16H20N2O2 — CID 177146932

IUPAC4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate
SMILESO=C([O-])c1ccc(C2CCC3=[N+](CCCN3)CC2)cc1
InChIInChI=1S/C16H20N2O2/c19-16(20)14-4-2-12(3-5-14)13-6-7-15-17-9-1-10-18(15)11-8-13/h2-5,13H,1,6-11H2,(H,19,20)
InChIKeySCVPUQBMBUBYCS-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.72
Rot. Bonds2

About 4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate

4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate (PubChem CID 177146932) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate.

Molecular Properties

Compound Name4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate
PubChem CID177146932
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate
SMILESO=C([O-])c1ccc(C2CCC3=[N+](CCCN3)CC2)cc1
InChIInChI=1S/C16H20N2O2/c19-16(20)14-4-2-12(3-5-14)13-6-7-15-17-9-1-10-18(15)11-8-13/h2-5,13H,1,6-11H2,(H,19,20)
InChIKeySCVPUQBMBUBYCS-UHFFFAOYSA-N
XLogP0.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate?
The IUPAC name of 4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate (CID 177146932) is 4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate.
What is the SMILES notation for 4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate?
The canonical SMILES for 4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate is O=C([O-])c1ccc(C2CCC3=[N+](CCCN3)CC2)cc1.
What is the InChIKey of 4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate?
The InChIKey is SCVPUQBMBUBYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-16(20)14-4-2-12(3-5-14)13-6-7-15-17-9-1-10-18(15)11-8-13/h2-5,13H,1,6-11H2,(H,19,20).
What are the key properties of 4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate?
4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate has a molecular weight of 272.35 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate is sourced from PubChem (CID 177146932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).