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

C24H33Cl2N3O4 — CID 77498812

IUPAC1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCC(=O)N(CCC(O)CN2CCC(CO)CC2)CC1
InChIInChI=1S/C24H33Cl2N3O4/c25-21-3-1-18(15-22(21)26)2-4-23(32)29-12-8-24(33)28(13-14-29)11-7-20(31)16-27-9-5-19(17-30)6-10-27/h1-4,15,19-20,30-31H,5-14,16-17H2
InChIKeyMVMIAAPREIIWIV-UHFFFAOYSA-N
MW498.45 g/mol
LogP2.52
Rot. Bonds8

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

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one (PubChem CID 77498812) has the molecular formula C24H33Cl2N3O4 and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one
PubChem CID77498812
Molecular FormulaC24H33Cl2N3O4
Molecular Weight498.45 g/mol
Exact Mass497.18
IUPAC Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCC(=O)N(CCC(O)CN2CCC(CO)CC2)CC1
InChIInChI=1S/C24H33Cl2N3O4/c25-21-3-1-18(15-22(21)26)2-4-23(32)29-12-8-24(33)28(13-14-29)11-7-20(31)16-27-9-5-19(17-30)6-10-27/h1-4,15,19-20,30-31H,5-14,16-17H2
InChIKeyMVMIAAPREIIWIV-UHFFFAOYSA-N
XLogP2.52
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498813
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-(oxiran-2-ylmethyl)-1,4-diazepan-5-one
CID 90879180
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498490
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-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one
CID 123641155
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-[(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-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 67074202
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-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one
CID 91118921
1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
CID 25032088

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one?
The IUPAC name of 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) is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one is O=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCC(=O)N(CCC(O)CN2CCC(CO)CC2)CC1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one?
The InChIKey is MVMIAAPREIIWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Cl2N3O4/c25-21-3-1-18(15-22(21)26)2-4-23(32)29-12-8-24(33)28(13-14-29)11-7-20(31)16-27-9-5-19(17-30)6-10-27/h1-4,15,19-20,30-31H,5-14,16-17H2.
What are the key properties of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one?
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one has a molecular weight of 498.45 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one is sourced from PubChem (CID 77498812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).