1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one

C23H29Cl2N3O4 — CID 58232101

IUPAC1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one
SMILESCC1(CO)CCCN1C(=O)CCN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C23H29Cl2N3O4/c1-23(16-29)9-2-10-28(23)22(32)8-12-27-14-13-26(11-7-21(27)31)20(30)6-4-17-3-5-18(24)19(25)15-17/h3-6,15,29H,2,7-14,16H2,1H3/b6-4+
InChIKeyLHCMHIHLYWDZPE-GQCTYLIASA-N
MW482.41 g/mol
LogP2.83
Rot. Bonds6

About 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one

1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one (PubChem CID 58232101) has the molecular formula C23H29Cl2N3O4 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one
PubChem CID58232101
Molecular FormulaC23H29Cl2N3O4
Molecular Weight482.41 g/mol
Exact Mass481.15
IUPAC Name1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one
SMILESCC1(CO)CCCN1C(=O)CCN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C23H29Cl2N3O4/c1-23(16-29)9-2-10-28(23)22(32)8-12-27-14-13-26(11-7-21(27)31)20(30)6-4-17-3-5-18(24)19(25)15-17/h3-6,15,29H,2,7-14,16H2,1H3/b6-4+
InChIKeyLHCMHIHLYWDZPE-GQCTYLIASA-N
XLogP2.83
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one?
The IUPAC name of 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) is 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one is CC1(CO)CCCN1C(=O)CCN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O.
What is the InChIKey of 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one?
The InChIKey is LHCMHIHLYWDZPE-GQCTYLIASA-N. The full InChI is InChI=1S/C23H29Cl2N3O4/c1-23(16-29)9-2-10-28(23)22(32)8-12-27-14-13-26(11-7-21(27)31)20(30)6-4-17-3-5-18(24)19(25)15-17/h3-6,15,29H,2,7-14,16H2,1H3/b6-4+.
What are the key properties of 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one?
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one has a molecular weight of 482.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-1,4-diazepan-5-one is sourced from PubChem (CID 58232101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).