2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C15H15FN2O — CID 5241364

IUPAC2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1cc(-c2ccc(F)cc2)nc2n1CCCCC2
InChIInChI=1S/C15H15FN2O/c16-12-7-5-11(6-8-12)13-10-15(19)18-9-3-1-2-4-14(18)17-13/h5-8,10H,1-4,9H2
InChIKeyZAKMIBNOCHTRQD-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.78
Rot. Bonds1

About 2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 5241364) has the molecular formula C15H15FN2O and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID5241364
Molecular FormulaC15H15FN2O
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1cc(-c2ccc(F)cc2)nc2n1CCCCC2
InChIInChI=1S/C15H15FN2O/c16-12-7-5-11(6-8-12)13-10-15(19)18-9-3-1-2-4-14(18)17-13/h5-8,10H,1-4,9H2
InChIKeyZAKMIBNOCHTRQD-UHFFFAOYSA-N
XLogP2.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 5241364) is 2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is O=c1cc(-c2ccc(F)cc2)nc2n1CCCCC2.
What is the InChIKey of 2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is ZAKMIBNOCHTRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O/c16-12-7-5-11(6-8-12)13-10-15(19)18-9-3-1-2-4-14(18)17-13/h5-8,10H,1-4,9H2.
What are the key properties of 2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 258.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 5241364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).