(E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

C23H22F2N2O2 — CID 1000619

IUPAC(E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22F2N2O2/c24-20-8-2-18(3-9-20)6-12-22(28)26-14-1-15-27(17-16-26)23(29)13-7-19-4-10-21(25)11-5-19/h2-13H,1,14-17H2/b12-6+,13-7+
InChIKeyXLZDLIJWXXAFLL-PWHKKFIBSA-N
MW396.44 g/mol
LogP3.75
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 1000619) has the molecular formula C23H22F2N2O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID1000619
Molecular FormulaC23H22F2N2O2
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22F2N2O2/c24-20-8-2-18(3-9-20)6-12-22(28)26-14-1-15-27(17-16-26)23(29)13-7-19-4-10-21(25)11-5-19/h2-13H,1,14-17H2/b12-6+,13-7+
InChIKeyXLZDLIJWXXAFLL-PWHKKFIBSA-N
XLogP3.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.75
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

(E)-3-(4-fluorophenyl)-N-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2167116
3-(4-fluorophenyl)-N-{3-[4-(3-{[3-(4-fluorophenyl)acryloyl]amino}propyl)-1-piperazinyl]propyl}acrylamide
CID 5737040
1-Benzyl-4-[3-(4-fluorophenyl)acryloyl]piperazine
CID 874440
1-Ethyl-4-[3-(4-fluorophenyl)acryloyl]piperazine
CID 897639
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1011017
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 827623
1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 60188107
1,4-Bis(3-fluorobenzoyl)-1,4-diazepane
CID 753113
(E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1313215
3-(4-fluorophenyl)-N-(3-{[3-(4-fluorophenyl)acryloyl]amino}-2,2-dimethylpropyl)acrylamide
CID 2167057
(E)-3-(4-fluorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 2574912
(E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 5721585

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 1000619) is (E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is XLZDLIJWXXAFLL-PWHKKFIBSA-N. The full InChI is InChI=1S/C23H22F2N2O2/c24-20-8-2-18(3-9-20)6-12-22(28)26-14-1-15-27(17-16-26)23(29)13-7-19-4-10-21(25)11-5-19/h2-13H,1,14-17H2/b12-6+,13-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 396.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 1000619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).