N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide

C21H25FN4O4 — CID 10001950

IUPACN-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1N=C2C(N3CCOCC3)CCCCN2C(=O)C1=O
InChIInChI=1S/C21H25FN4O4/c22-15-6-4-14(5-7-15)13-23-20(28)17-18(27)21(29)26-8-2-1-3-16(19(26)24-17)25-9-11-30-12-10-25/h4-7,16-17H,1-3,8-13H2,(H,23,28)
InChIKeyHICLGIXRMFHRCX-UHFFFAOYSA-N
MW416.45 g/mol
LogP0.50
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide

N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide (PubChem CID 10001950) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide
PubChem CID10001950
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC NameN-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1N=C2C(N3CCOCC3)CCCCN2C(=O)C1=O
InChIInChI=1S/C21H25FN4O4/c22-15-6-4-14(5-7-15)13-23-20(28)17-18(27)21(29)26-8-2-1-3-16(19(26)24-17)25-9-11-30-12-10-25/h4-7,16-17H,1-3,8-13H2,(H,23,28)
InChIKeyHICLGIXRMFHRCX-UHFFFAOYSA-N
XLogP0.50
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide with MolForge

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Related Compounds

9-[dimethylsulfamoyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 11757666
9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10027528
8-(dimethylamino)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10247941
(9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 11756842
N-[(4-fluorophenyl)methyl]-9-[methyl([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10368383
2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide
CID 16661478
N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 10254376
1-cyclohexyl-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4246129
N-[(4-morpholin-4-ylphenyl)methyl]cyclohexanecarboxamide
CID 110405120
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076857
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 53338102
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide (CID 10001950) is N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide is O=C(NCc1ccc(F)cc1)C1N=C2C(N3CCOCC3)CCCCN2C(=O)C1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide?
The InChIKey is HICLGIXRMFHRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c22-15-6-4-14(5-7-15)13-23-20(28)17-18(27)21(29)26-8-2-1-3-16(19(26)24-17)25-9-11-30-12-10-25/h4-7,16-17H,1-3,8-13H2,(H,23,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide is sourced from PubChem (CID 10001950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).