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

C23H29Cl2N3O4 — CID 67074202

IUPAC1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
SMILESCC1(O)CCN(C(=O)CCN2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CCC2=O)CC1
InChIInChI=1S/C23H29Cl2N3O4/c1-23(32)8-12-28(13-9-23)22(31)7-11-27-15-14-26(10-6-21(27)30)20(29)5-3-17-2-4-18(24)19(25)16-17/h2-5,16,32H,6-15H2,1H3
InChIKeyZWVXFIRAOPYQTP-UHFFFAOYSA-N
MW482.41 g/mol
LogP2.83
Rot. Bonds5

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

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one (PubChem CID 67074202) has the molecular formula C23H29Cl2N3O4 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
PubChem CID67074202
Molecular FormulaC23H29Cl2N3O4
Molecular Weight482.41 g/mol
Exact Mass481.15
IUPAC Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
SMILESCC1(O)CCN(C(=O)CCN2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CCC2=O)CC1
InChIInChI=1S/C23H29Cl2N3O4/c1-23(32)8-12-28(13-9-23)22(31)7-11-27-15-14-26(10-6-21(27)30)20(29)5-3-17-2-4-18(24)19(25)16-17/h2-5,16,32H,6-15H2,1H3
InChIKeyZWVXFIRAOPYQTP-UHFFFAOYSA-N
XLogP2.83
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one?
The IUPAC name of 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) is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one is CC1(O)CCN(C(=O)CCN2CCN(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-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one?
The InChIKey is ZWVXFIRAOPYQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4/c1-23(32)8-12-28(13-9-23)22(31)7-11-27-15-14-26(10-6-21(27)30)20(29)5-3-17-2-4-18(24)19(25)16-17/h2-5,16,32H,6-15H2,1H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one?
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one has a molecular weight of 482.41 g/mol, XLogP of 2.83, 5 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-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one is sourced from PubChem (CID 67074202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).