phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate

C16H21N2O2+ — CID 53260202

IUPACphenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C16H21N2O2/c19-16(20-14-8-3-1-4-9-14)18-13-7-12-17-11-6-2-5-10-15(17)18/h1,3-4,8-9H,2,5-7,10-13H2/q+1
InChIKeyJBUAKOJEJUUYOP-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.88
Rot. Bonds1

About phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate

phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate (PubChem CID 53260202) has the molecular formula C16H21N2O2+ and a molecular weight of 273.36 g/mol. Its IUPAC name is phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate.

Molecular Properties

Compound Namephenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
PubChem CID53260202
Molecular FormulaC16H21N2O2+
Molecular Weight273.36 g/mol
Exact Mass273.16
IUPAC Namephenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C16H21N2O2/c19-16(20-14-8-3-1-4-9-14)18-13-7-12-17-11-6-2-5-10-15(17)18/h1,3-4,8-9H,2,5-7,10-13H2/q+1
InChIKeyJBUAKOJEJUUYOP-UHFFFAOYSA-N
XLogP2.88
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
The IUPAC name of phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate (CID 53260202) is phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate.
What is the SMILES notation for phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
The canonical SMILES for phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate is O=C(Oc1ccccc1)N1CCC[N+]2=C1CCCCC2.
What is the InChIKey of phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
The InChIKey is JBUAKOJEJUUYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O2/c19-16(20-14-8-3-1-4-9-14)18-13-7-12-17-11-6-2-5-10-15(17)18/h1,3-4,8-9H,2,5-7,10-13H2/q+1.
What are the key properties of phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate has a molecular weight of 273.36 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate is sourced from PubChem (CID 53260202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).