4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one

C14H14ClFN2O2 — CID 76976791

IUPAC4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C=Cc2ccc(F)c(Cl)c2)CCCN1
InChIInChI=1S/C14H14ClFN2O2/c15-11-8-10(2-4-12(11)16)3-5-14(20)18-7-1-6-17-13(19)9-18/h2-5,8H,1,6-7,9H2,(H,17,19)
InChIKeyKAOLFDWKMOKRGQ-UHFFFAOYSA-N
MW296.73 g/mol
LogP1.84
Rot. Bonds2

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

4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one (PubChem CID 76976791) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
PubChem CID76976791
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Name4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C=Cc2ccc(F)c(Cl)c2)CCCN1
InChIInChI=1S/C14H14ClFN2O2/c15-11-8-10(2-4-12(11)16)3-5-14(20)18-7-1-6-17-13(19)9-18/h2-5,8H,1,6-7,9H2,(H,17,19)
InChIKeyKAOLFDWKMOKRGQ-UHFFFAOYSA-N
XLogP1.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976459
4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 77066399
4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976789
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
CID 76995606
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
CID 77000536
4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-2-one
CID 74607633
4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111374
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775001
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087
N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 44529380

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one (CID 76976791) is 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one is O=C1CN(C(=O)C=Cc2ccc(F)c(Cl)c2)CCCN1.
What is the InChIKey of 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The InChIKey is KAOLFDWKMOKRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c15-11-8-10(2-4-12(11)16)3-5-14(20)18-7-1-6-17-13(19)9-18/h2-5,8H,1,6-7,9H2,(H,17,19).
What are the key properties of 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one has a molecular weight of 296.73 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 76976791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).