(E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

C19H25F2N3O — CID 166318667

IUPAC(E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCCC1)N1CCCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H25F2N3O/c20-17-7-6-16(15-18(17)21)23-11-4-12-24(14-13-23)19(25)5-3-10-22-8-1-2-9-22/h3,5-7,15H,1-2,4,8-14H2/b5-3+
InChIKeyILYOOLLTCFWZHC-HWKANZROSA-N
MW349.43 g/mol
LogP2.66
Rot. Bonds4

About (E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

(E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 166318667) has the molecular formula C19H25F2N3O and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID166318667
Molecular FormulaC19H25F2N3O
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCCC1)N1CCCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H25F2N3O/c20-17-7-6-16(15-18(17)21)23-11-4-12-24(14-13-23)19(25)5-3-10-22-8-1-2-9-22/h3,5-7,15H,1-2,4,8-14H2/b5-3+
InChIKeyILYOOLLTCFWZHC-HWKANZROSA-N
XLogP2.66
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.66
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)-1,4-dipyrrolidin-1-ylbut-2-en-1-one
CID 126491189
1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-(1-methoxypiperidin-4-yl)ethanone
CID 155952819
2-fluoro-5-pyrrolidin-1-ylbenzoic acid
CID 15372186
3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
CID 82488130
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
5-(azepan-1-yl)-2-fluorobenzoic acid
CID 79694518
(3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone
CID 136543794
N-cyclopropyl-4-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113081399
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
(E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one
CID 70888666
2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 136549310
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081358

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (CID 166318667) is (E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is O=C(/C=C/CN1CCCC1)N1CCCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is ILYOOLLTCFWZHC-HWKANZROSA-N. The full InChI is InChI=1S/C19H25F2N3O/c20-17-7-6-16(15-18(17)21)23-11-4-12-24(14-13-23)19(25)5-3-10-22-8-1-2-9-22/h3,5-7,15H,1-2,4,8-14H2/b5-3+.
What are the key properties of (E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
(E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 349.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 166318667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).