1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one

C22H27Cl2N3O3 — CID 123641155

IUPAC1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one
SMILESO=C1CCCN(CCCN2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CCC2=O)C1
InChIInChI=1S/C22H27Cl2N3O3/c23-19-6-4-17(15-20(19)24)5-7-21(29)27-12-8-22(30)26(13-14-27)11-2-10-25-9-1-3-18(28)16-25/h4-7,15H,1-3,8-14,16H2
InChIKeyYWIYXJCQBPEEJQ-UHFFFAOYSA-N
MW452.38 g/mol
LogP3.12
Rot. Bonds6

About 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one (PubChem CID 123641155) has the molecular formula C22H27Cl2N3O3 and a molecular weight of 452.38 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one
PubChem CID123641155
Molecular FormulaC22H27Cl2N3O3
Molecular Weight452.38 g/mol
Exact Mass451.14
IUPAC Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one
SMILESO=C1CCCN(CCCN2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CCC2=O)C1
InChIInChI=1S/C22H27Cl2N3O3/c23-19-6-4-17(15-20(19)24)5-7-21(29)27-12-8-22(30)26(13-14-27)11-2-10-25-9-1-3-18(28)16-25/h4-7,15H,1-3,8-14,16H2
InChIKeyYWIYXJCQBPEEJQ-UHFFFAOYSA-N
XLogP3.12
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
CID 25032088
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498490
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
CID 90884070
ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate
CID 67074853
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one
CID 90879180
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-hydroxypiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 67087261
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 67074202
1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
CID 25032186
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one
CID 77498754
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-hydroxy-3-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 58232072
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one
CID 58232101
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498812

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one (CID 123641155) is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one is O=C1CCCN(CCCN2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CCC2=O)C1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one?
The InChIKey is YWIYXJCQBPEEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O3/c23-19-6-4-17(15-20(19)24)5-7-21(29)27-12-8-22(30)26(13-14-27)11-2-10-25-9-1-3-18(28)16-25/h4-7,15H,1-3,8-14,16H2.
What are the key properties of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one?
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one has a molecular weight of 452.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one is sourced from PubChem (CID 123641155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).