2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate

C16H22N2O3 — CID 178179791

IUPAC2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate
SMILESC1CCC2=[N+](CC1)CCCN2.O=C([O-])Oc1ccccc1
InChIInChI=1S/C9H16N2.C7H6O3/c1-2-5-9-10-6-4-8-11(9)7-3-1;8-7(9)10-6-4-2-1-3-5-6/h1-8H2;1-5H,(H,8,9)
InChIKeyNFSADVRUPLGKCV-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.37
Rot. Bonds1

About 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate

2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate (PubChem CID 178179791) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate
PubChem CID178179791
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate
SMILESC1CCC2=[N+](CC1)CCCN2.O=C([O-])Oc1ccccc1
InChIInChI=1S/C9H16N2.C7H6O3/c1-2-5-9-10-6-4-8-11(9)7-3-1;8-7(9)10-6-4-2-1-3-5-6/h1-8H2;1-5H,(H,8,9)
InChIKeyNFSADVRUPLGKCV-UHFFFAOYSA-N
XLogP1.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate (CID 178179791) is 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate is C1CCC2=[N+](CC1)CCCN2.O=C([O-])Oc1ccccc1.
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate?
The InChIKey is NFSADVRUPLGKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C7H6O3/c1-2-5-9-10-6-4-8-11(9)7-3-1;8-7(9)10-6-4-2-1-3-5-6/h1-8H2;1-5H,(H,8,9).
What are the key properties of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate?
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate has a molecular weight of 290.36 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate is sourced from PubChem (CID 178179791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).