1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

C21H22ClFN2O — CID 74587959

IUPAC1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC(Cl)=Cc2ccccc2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C21H22ClFN2O/c22-19(13-17-5-2-1-3-6-17)16-24-10-9-21(26)25(12-11-24)15-18-7-4-8-20(23)14-18/h1-8,13-14H,9-12,15-16H2
InChIKeyVOHXXTNQCYLFPC-UHFFFAOYSA-N
MW372.87 g/mol
LogP4.14
Rot. Bonds5

About 1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one (PubChem CID 74587959) has the molecular formula C21H22ClFN2O and a molecular weight of 372.87 g/mol. Its IUPAC name is 1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
PubChem CID74587959
Molecular FormulaC21H22ClFN2O
Molecular Weight372.87 g/mol
Exact Mass372.14
IUPAC Name1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC(Cl)=Cc2ccccc2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C21H22ClFN2O/c22-19(13-17-5-2-1-3-6-17)16-24-10-9-21(26)25(12-11-24)15-18-7-4-8-20(23)14-18/h1-8,13-14H,9-12,15-16H2
InChIKeyVOHXXTNQCYLFPC-UHFFFAOYSA-N
XLogP4.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26327517
1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733239
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one
CID 7447150
4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
CID 45182359
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one
CID 110538840
1-[[3-[[[(Z)-2-methyl-3-phenylprop-2-enyl]amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 119108010
4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
CID 26342463
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 26358500

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one (CID 74587959) is 1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one is O=C1CCN(CC(Cl)=Cc2ccccc2)CCN1Cc1cccc(F)c1.
What is the InChIKey of 1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is VOHXXTNQCYLFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O/c22-19(13-17-5-2-1-3-6-17)16-24-10-9-21(26)25(12-11-24)15-18-7-4-8-20(23)14-18/h1-8,13-14H,9-12,15-16H2.
What are the key properties of 1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one?
1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 372.87 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 74587959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).