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

C16H21ClN2O2 — CID 53260201

IUPACphenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride
SMILESO=C(Oc1ccccc1)N1CCC[N+]2=C1CCCCC2.[Cl-]
InChIInChI=1S/C16H21N2O2.ClH/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;1H/q+1;/p-1
InChIKeyFDIMNWXBFPUPSL-UHFFFAOYSA-M
MW308.81 g/mol
LogP-0.12
Rot. Bonds1

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

phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride (PubChem CID 53260201) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride.

Molecular Properties

Compound Namephenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride
PubChem CID53260201
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Namephenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride
SMILESO=C(Oc1ccccc1)N1CCC[N+]2=C1CCCCC2.[Cl-]
InChIInChI=1S/C16H21N2O2.ClH/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;1H/q+1;/p-1
InChIKeyFDIMNWXBFPUPSL-UHFFFAOYSA-M
XLogP-0.12
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 5-0.12
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 chloride?
The IUPAC name of phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride (CID 53260201) is phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride.
What is the SMILES notation for phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride?
The canonical SMILES for phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride is O=C(Oc1ccccc1)N1CCC[N+]2=C1CCCCC2.[Cl-].
What is the InChIKey of phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride?
The InChIKey is FDIMNWXBFPUPSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N2O2.ClH/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;1H/q+1;/p-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 chloride?
phenyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate chloride has a molecular weight of 308.81 g/mol, XLogP of -0.12, 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 chloride is sourced from PubChem (CID 53260201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).