1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one

C21H24FN3O2 — CID 131696442

IUPAC1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one
SMILESO=C(CCF)N1CCC2(CCc3nc(-c4ccccc4)cc(=O)n3CC2)C1
InChIInChI=1S/C21H24FN3O2/c22-11-7-19(26)24-12-9-21(15-24)8-6-18-23-17(16-4-2-1-3-5-16)14-20(27)25(18)13-10-21/h1-5,14H,6-13,15H2
InChIKeyBQHPVFJEIKUZLE-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.82
Rot. Bonds3

About 1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one

1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one (PubChem CID 131696442) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one
PubChem CID131696442
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one
SMILESO=C(CCF)N1CCC2(CCc3nc(-c4ccccc4)cc(=O)n3CC2)C1
InChIInChI=1S/C21H24FN3O2/c22-11-7-19(26)24-12-9-21(15-24)8-6-18-23-17(16-4-2-1-3-5-16)14-20(27)25(18)13-10-21/h1-5,14H,6-13,15H2
InChIKeyBQHPVFJEIKUZLE-UHFFFAOYSA-N
XLogP2.82
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
CID 131680965
2-(4-fluorophenyl)-7-(3-fluoropropanoyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131691070
N-(cyclopropylmethyl)-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
CID 131680856
1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-carboxylic acid
CID 69485485
1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-3-phenoxypropan-1-one
CID 112534348
3-amino-1-(2-azaspiro[4.5]decan-2-yl)propan-1-one
CID 83628810
1-ethyl-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid
CID 91289713
3-[[7-(5-azaspiro[2.5]octane-5-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627496
2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108759810
1-[8-benzyl-8-(dimethylamino)-2-azaspiro[4.5]decan-2-yl]butan-1-one
CID 118666001
2-(4-fluorophenyl)-7,7-dimethyl-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one
CID 125450833
1-benzyl-7-phenyl-2,3-dihydroimidazo[1,2-a]pyrimidin-5-one
CID 11460869

Frequently Asked Questions

What is the IUPAC name of 1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one (CID 131696442) is 1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one is O=C(CCF)N1CCC2(CCc3nc(-c4ccccc4)cc(=O)n3CC2)C1.
What is the InChIKey of 1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one?
The InChIKey is BQHPVFJEIKUZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c22-11-7-19(26)24-12-9-21(15-24)8-6-18-23-17(16-4-2-1-3-5-16)14-20(27)25(18)13-10-21/h1-5,14H,6-13,15H2.
What are the key properties of 1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one?
1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one has a molecular weight of 369.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one is sourced from PubChem (CID 131696442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).