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

C20H20FN3O2 — CID 108924503

IUPAC(E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C20H20FN3O2/c21-18-7-2-1-5-16(18)8-9-19(25)23-11-4-12-24(14-13-23)20(26)17-6-3-10-22-15-17/h1-3,5-10,15H,4,11-14H2/b9-8+
InChIKeyVFVFOMUPYXRNIP-CMDGGOBGSA-N
MW353.40 g/mol
LogP2.61
Rot. Bonds3

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

(E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 108924503) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID108924503
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C20H20FN3O2/c21-18-7-2-1-5-16(18)8-9-19(25)23-11-4-12-24(14-13-23)20(26)17-6-3-10-22-15-17/h1-3,5-10,15H,4,11-14H2/b9-8+
InChIKeyVFVFOMUPYXRNIP-CMDGGOBGSA-N
XLogP2.61
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.61
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

(E)-3-(2-fluorophenyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]prop-2-enamide
CID 108924924
(E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108924523
(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566209
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921828
[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 110756069
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808459
[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 138807579
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 108924503) is (E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1F)N1CCCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is VFVFOMUPYXRNIP-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-18-7-2-1-5-16(18)8-9-19(25)23-11-4-12-24(14-13-23)20(26)17-6-3-10-22-15-17/h1-3,5-10,15H,4,11-14H2/b9-8+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 353.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108924503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).