1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one

C22H29ClFN3O2 — CID 25032088

IUPAC1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)N1CCC(=O)N(CCCN2CCCCC2)CC1
InChIInChI=1S/C22H29ClFN3O2/c23-19-17-18(5-7-20(19)24)6-8-21(28)27-14-9-22(29)26(15-16-27)13-4-12-25-10-2-1-3-11-25/h5-8,17H,1-4,9-16H2/b8-6+
InChIKeyPGMQDAFYFJYKJD-SOFGYWHQSA-N
MW421.94 g/mol
LogP3.43
Rot. Bonds6

About 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one

1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one (PubChem CID 25032088) has the molecular formula C22H29ClFN3O2 and a molecular weight of 421.94 g/mol. Its IUPAC name is 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
PubChem CID25032088
Molecular FormulaC22H29ClFN3O2
Molecular Weight421.94 g/mol
Exact Mass421.19
IUPAC Name1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)N1CCC(=O)N(CCCN2CCCCC2)CC1
InChIInChI=1S/C22H29ClFN3O2/c23-19-17-18(5-7-20(19)24)6-8-21(28)27-14-9-22(29)26(15-16-27)13-4-12-25-10-2-1-3-11-25/h5-8,17H,1-4,9-16H2/b8-6+
InChIKeyPGMQDAFYFJYKJD-SOFGYWHQSA-N
XLogP3.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.43
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

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CID 1478481
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(2E)-3-(3-chlorophenyl)-1-(4-ethylpiperazinyl)prop-2-en-1-one
CID 6025708
(2E)-3-(3-chlorophenyl)-1-(4-methylpiperazinyl)prop-2-en-1-one
CID 6027881
1,4-Bis[3-(2-chlorophenyl)acryloyl]-1,4-diazepane
CID 1010937
1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118689461
1-[3-(2-Chloro-6-fluorophenyl)acryloyl]-4-ethylpiperazine
CID 898924
3,8-Diazabicyclo(3.2.1)octane, 3-(3-(m-chlorophenyl)allyl)-8-propionyl-, hydrochloride
CID 6433195
3,8-Diazabicyclo(3.2.1)octane, 3-(m-chlorocinnamyl)-8-propionyl-
CID 6433196
Piperazine, 1-(3-(3-chlorophenyl)-1-oxo-2-propenyl)-4-(1-methyl-2-oxo-(1-pyrrolidinyl)ethyl)-,(E)-(+-)-
CID 24842047
(E)-3-(3-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 44473790
(2E,4E)-5-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one
CID 44473946

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one (CID 25032088) is 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one is O=C(/C=C/c1ccc(F)c(Cl)c1)N1CCC(=O)N(CCCN2CCCCC2)CC1.
What is the InChIKey of 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one?
The InChIKey is PGMQDAFYFJYKJD-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H29ClFN3O2/c23-19-17-18(5-7-20(19)24)6-8-21(28)27-14-9-22(29)26(15-16-27)13-4-12-25-10-2-1-3-11-25/h5-8,17H,1-4,9-16H2/b8-6+.
What are the key properties of 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one?
1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one has a molecular weight of 421.94 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 25032088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).