1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

C22H22F2N2O3 — CID 74501370

IUPAC1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(CN2CCN(C(=O)C=Cc3ccc(F)cc3F)CCC2=O)c1
InChIInChI=1S/C22H22F2N2O3/c1-29-19-4-2-3-16(13-19)15-26-12-11-25(10-9-22(26)28)21(27)8-6-17-5-7-18(23)14-20(17)24/h2-8,13-14H,9-12,15H2,1H3
InChIKeyNEVVEZMDYGLTIJ-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.25
Rot. Bonds5

About 1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 74501370) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID74501370
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(CN2CCN(C(=O)C=Cc3ccc(F)cc3F)CCC2=O)c1
InChIInChI=1S/C22H22F2N2O3/c1-29-19-4-2-3-16(13-19)15-26-12-11-25(10-9-22(26)28)21(27)8-6-17-5-7-18(23)14-20(17)24/h2-8,13-14H,9-12,15H2,1H3
InChIKeyNEVVEZMDYGLTIJ-UHFFFAOYSA-N
XLogP3.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42275769
1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733208
methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 74494450
(E)-1-(4-acetylpiperazin-1-yl)-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 11109165
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
CID 171134729
3-(2,4-difluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 91413237
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19323314
4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
CID 45182359
1-(2-cyclopentyl-2-phenylacetyl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 45243624
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one (CID 74501370) is 1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one is COc1cccc(CN2CCN(C(=O)C=Cc3ccc(F)cc3F)CCC2=O)c1.
What is the InChIKey of 1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is NEVVEZMDYGLTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-29-19-4-2-3-16(13-19)15-26-12-11-25(10-9-22(26)28)21(27)8-6-17-5-7-18(23)14-20(17)24/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one?
1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 400.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 74501370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).