ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate

C19H22Cl2N2O4 — CID 67074853

IUPACethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C19H22Cl2N2O4/c1-2-27-19(26)8-10-23-12-11-22(9-7-18(23)25)17(24)6-4-14-3-5-15(20)16(21)13-14/h3-6,13H,2,7-12H2,1H3/b6-4+
InChIKeyIXXVHGVJWFWKGD-GQCTYLIASA-N
MW413.30 g/mol
LogP3.02
Rot. Bonds6

About ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate

ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate (PubChem CID 67074853) has the molecular formula C19H22Cl2N2O4 and a molecular weight of 413.30 g/mol. Its IUPAC name is ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate
PubChem CID67074853
Molecular FormulaC19H22Cl2N2O4
Molecular Weight413.30 g/mol
Exact Mass412.10
IUPAC Nameethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C19H22Cl2N2O4/c1-2-27-19(26)8-10-23-12-11-22(9-7-18(23)25)17(24)6-4-14-3-5-15(20)16(21)13-14/h3-6,13H,2,7-12H2,1H3/b6-4+
InChIKeyIXXVHGVJWFWKGD-GQCTYLIASA-N
XLogP3.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.02
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-[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-(3-hydroxy-3-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 58232072
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-[(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-(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
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-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
CID 90884070
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
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-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498812

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate (CID 67074853) is ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate is CCOC(=O)CCN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O.
What is the InChIKey of ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate?
The InChIKey is IXXVHGVJWFWKGD-GQCTYLIASA-N. The full InChI is InChI=1S/C19H22Cl2N2O4/c1-2-27-19(26)8-10-23-12-11-22(9-7-18(23)25)17(24)6-4-14-3-5-15(20)16(21)13-14/h3-6,13H,2,7-12H2,1H3/b6-4+.
What are the key properties of ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate?
ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate has a molecular weight of 413.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 67074853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).