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

C18H18Cl2N2O4 — CID 67074246

IUPAC1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one
SMILESO=C1OCCC1N1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C18H18Cl2N2O4/c19-13-3-1-12(11-14(13)20)2-4-16(23)21-7-5-17(24)22(9-8-21)15-6-10-26-18(15)25/h1-4,11,15H,5-10H2
InChIKeySAXIQCMTXJWCIK-UHFFFAOYSA-N
MW397.26 g/mol
LogP2.38
Rot. Bonds3

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

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one (PubChem CID 67074246) has the molecular formula C18H18Cl2N2O4 and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one
PubChem CID67074246
Molecular FormulaC18H18Cl2N2O4
Molecular Weight397.26 g/mol
Exact Mass396.06
IUPAC Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one
SMILESO=C1OCCC1N1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C18H18Cl2N2O4/c19-13-3-1-12(11-14(13)20)2-4-16(23)21-7-5-17(24)22(9-8-21)15-6-10-26-18(15)25/h1-4,11,15H,5-10H2
InChIKeySAXIQCMTXJWCIK-UHFFFAOYSA-N
XLogP2.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 52.38
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-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one
CID 90879180
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55337875
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370705
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-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498490
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-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one
CID 91118921
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one
CID 123641155

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one (CID 67074246) is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one is O=C1OCCC1N1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CCC1=O.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one?
The InChIKey is SAXIQCMTXJWCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4/c19-13-3-1-12(11-14(13)20)2-4-16(23)21-7-5-17(24)22(9-8-21)15-6-10-26-18(15)25/h1-4,11,15H,5-10H2.
What are the key properties of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one?
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one has a molecular weight of 397.26 g/mol, XLogP of 2.38, 3 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-(2-oxooxolan-3-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 67074246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).