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

C16H18F2N2O2 — CID 26317705

IUPAC1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CCC1=O
InChIInChI=1S/C16H18F2N2O2/c1-2-19-7-8-20(6-5-16(19)22)15(21)4-3-12-9-13(17)11-14(18)10-12/h3-4,9-11H,2,5-8H2,1H3/b4-3+
InChIKeyVZFXEQTYXKXNHI-ONEGZZNKSA-N
MW308.33 g/mol
LogP2.06
Rot. Bonds3

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

1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one (PubChem CID 26317705) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one
PubChem CID26317705
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CCC1=O
InChIInChI=1S/C16H18F2N2O2/c1-2-19-7-8-20(6-5-16(19)22)15(21)4-3-12-9-13(17)11-14(18)10-12/h3-4,9-11H,2,5-8H2,1H3/b4-3+
InChIKeyVZFXEQTYXKXNHI-ONEGZZNKSA-N
XLogP2.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 67540558
1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
CID 25032088
1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 91198842
ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate
CID 67074853
1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
CID 25032186
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one
CID 90879180
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42275769
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498490
(E)-3-(3-aminophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 39360436
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one
CID 123641155
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 67074202
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one?
The IUPAC name of 1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one (CID 26317705) is 1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one is CCN1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CCC1=O.
What is the InChIKey of 1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one?
The InChIKey is VZFXEQTYXKXNHI-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c1-2-19-7-8-20(6-5-16(19)22)15(21)4-3-12-9-13(17)11-14(18)10-12/h3-4,9-11H,2,5-8H2,1H3/b4-3+.
What are the key properties of 1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one?
1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one has a molecular weight of 308.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 26317705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).