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

C17H18FN3O2 — CID 108921828

IUPAC3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)/C=C/c2ccccc2F)CC1
InChIInChI=1S/C17H18FN3O2/c18-15-5-2-1-4-14(15)6-7-16(22)20-10-3-11-21(13-12-20)17(23)8-9-19/h1-2,4-7H,3,8,10-13H2/b7-6+
InChIKeyFZGANXJYKSDLII-VOTSOKGWSA-N
MW315.35 g/mol
LogP1.81
Rot. Bonds3

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

3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (PubChem CID 108921828) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
PubChem CID108921828
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)/C=C/c2ccccc2F)CC1
InChIInChI=1S/C17H18FN3O2/c18-15-5-2-1-4-14(15)6-7-16(22)20-10-3-11-21(13-12-20)17(23)8-9-19/h1-2,4-7H,3,8,10-13H2/b7-6+
InChIKeyFZGANXJYKSDLII-VOTSOKGWSA-N
XLogP1.81
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.81
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

3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
(E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108924503
2-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 39627159
(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566209
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
(E)-3-(2-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878339
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
(E)-3-(2-fluorophenyl)-1-(1,3-oxazolidin-3-yl)prop-2-en-1-one
CID 151039333
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9254787
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
(E)-3-(2-fluorophenyl)-1-(1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 122332156

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (CID 108921828) is 3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCN(C(=O)/C=C/c2ccccc2F)CC1.
What is the InChIKey of 3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The InChIKey is FZGANXJYKSDLII-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-15-5-2-1-4-14(15)6-7-16(22)20-10-3-11-21(13-12-20)17(23)8-9-19/h1-2,4-7H,3,8,10-13H2/b7-6+.
What are the key properties of 3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile has a molecular weight of 315.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108921828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).