N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide

C17H18FN3O3 — CID 54682237

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCCC2
InChIInChI=1S/C17H18FN3O3/c18-12-7-5-11(6-8-12)10-19-16(23)14-15(22)17(24)21-9-3-1-2-4-13(21)20-14/h5-8,22H,1-4,9-10H2,(H,19,23)
InChIKeyWGCXVMSYXPTZHZ-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.74
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide (PubChem CID 54682237) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
PubChem CID54682237
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCCC2
InChIInChI=1S/C17H18FN3O3/c18-12-7-5-11(6-8-12)10-19-16(23)14-15(22)17(24)21-9-3-1-2-4-13(21)20-14/h5-8,22H,1-4,9-10H2,(H,19,23)
InChIKeyWGCXVMSYXPTZHZ-UHFFFAOYSA-N
XLogP1.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide (CID 54682237) is N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCCC2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The InChIKey is WGCXVMSYXPTZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-12-7-5-11(6-8-12)10-19-16(23)14-15(22)17(24)21-9-3-1-2-4-13(21)20-14/h5-8,22H,1-4,9-10H2,(H,19,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide is sourced from PubChem (CID 54682237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).