1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one

C25H35Cl2N3O3 — CID 77498490

IUPAC1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
SMILESCC1(CO)CCN(CCCCN2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CCC2=O)CC1
InChIInChI=1S/C25H35Cl2N3O3/c1-25(19-31)9-14-28(15-10-25)11-2-3-12-29-16-17-30(13-8-24(29)33)23(32)7-5-20-4-6-21(26)22(27)18-20/h4-7,18,31H,2-3,8-17,19H2,1H3
InChIKeyQSHLIWYVLKELMH-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.94
Rot. Bonds8

About 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one (PubChem CID 77498490) has the molecular formula C25H35Cl2N3O3 and a molecular weight of 496.48 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
PubChem CID77498490
Molecular FormulaC25H35Cl2N3O3
Molecular Weight496.48 g/mol
Exact Mass495.21
IUPAC Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
SMILESCC1(CO)CCN(CCCCN2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CCC2=O)CC1
InChIInChI=1S/C25H35Cl2N3O3/c1-25(19-31)9-14-28(15-10-25)11-2-3-12-29-16-17-30(13-8-24(29)33)23(32)7-5-20-4-6-21(26)22(27)18-20/h4-7,18,31H,2-3,8-17,19H2,1H3
InChIKeyQSHLIWYVLKELMH-UHFFFAOYSA-N
XLogP3.94
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one
CID 123641155
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-(3,4-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-[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-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
CID 25032088
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-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
CID 90884070
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one
CID 90879180
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-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498812
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 58232204

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one (CID 77498490) is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one is CC1(CO)CCN(CCCCN2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CCC2=O)CC1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one?
The InChIKey is QSHLIWYVLKELMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35Cl2N3O3/c1-25(19-31)9-14-28(15-10-25)11-2-3-12-29-16-17-30(13-8-24(29)33)23(32)7-5-20-4-6-21(26)22(27)18-20/h4-7,18,31H,2-3,8-17,19H2,1H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one?
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one has a molecular weight of 496.48 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 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-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one is sourced from PubChem (CID 77498490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).