4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide

C21H24FN3O2 — CID 110811792

IUPAC4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(CCc1ccc(F)cc1)N1CCCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H24FN3O2/c22-18-10-7-17(8-11-18)9-12-20(26)24-13-4-14-25(16-15-24)21(27)23-19-5-2-1-3-6-19/h1-3,5-8,10-11H,4,9,12-16H2,(H,23,27)
InChIKeyWUMHEDBGYYYNRD-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.52
Rot. Bonds4

About 4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide

4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 110811792) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide
PubChem CID110811792
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(CCc1ccc(F)cc1)N1CCCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H24FN3O2/c22-18-10-7-17(8-11-18)9-12-20(26)24-13-4-14-25(16-15-24)21(27)23-19-5-2-1-3-6-19/h1-3,5-8,10-11H,4,9,12-16H2,(H,23,27)
InChIKeyWUMHEDBGYYYNRD-UHFFFAOYSA-N
XLogP3.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenyl-4-[3-(4-propan-2-ylphenyl)propanoyl]piperazine-1-carboxamide
CID 110366046
3-(4-fluorophenyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide
CID 110633755
N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
CID 110811558
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
3-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798237
1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797362
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
4-[3-(4-fluorophenyl)propanoyl]-N-propylpiperazine-1-carboxamide
CID 110421794
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 47078406
(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
CID 110617877
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 110813956

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide (CID 110811792) is 4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide is O=C(CCc1ccc(F)cc1)N1CCCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is WUMHEDBGYYYNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c22-18-10-7-17(8-11-18)9-12-20(26)24-13-4-14-25(16-15-24)21(27)23-19-5-2-1-3-6-19/h1-3,5-8,10-11H,4,9,12-16H2,(H,23,27).
What are the key properties of 4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide?
4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 369.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).