1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one

C18H16N2O2 — CID 138668904

IUPAC1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one
SMILESO=C1C=CCCCN1C(=O)/C=C/c1cncc2ccccc12
InChIInChI=1S/C18H16N2O2/c21-17-8-2-1-5-11-20(17)18(22)10-9-15-13-19-12-14-6-3-4-7-16(14)15/h2-4,6-10,12-13H,1,5,11H2/b10-9+
InChIKeyKMMNUXMHLNDNHQ-MDZDMXLPSA-N
MW292.34 g/mol
LogP2.95
Rot. Bonds2

About 1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one

1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one (PubChem CID 138668904) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one
PubChem CID138668904
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one
SMILESO=C1C=CCCCN1C(=O)/C=C/c1cncc2ccccc12
InChIInChI=1S/C18H16N2O2/c21-17-8-2-1-5-11-20(17)18(22)10-9-15-13-19-12-14-6-3-4-7-16(14)15/h2-4,6-10,12-13H,1,5,11H2/b10-9+
InChIKeyKMMNUXMHLNDNHQ-MDZDMXLPSA-N
XLogP2.95
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one (CID 138668904) is 1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one is O=C1C=CCCCN1C(=O)/C=C/c1cncc2ccccc12.
What is the InChIKey of 1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one?
The InChIKey is KMMNUXMHLNDNHQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N2O2/c21-17-8-2-1-5-11-20(17)18(22)10-9-15-13-19-12-14-6-3-4-7-16(14)15/h2-4,6-10,12-13H,1,5,11H2/b10-9+.
What are the key properties of 1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one?
1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one has a molecular weight of 292.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 138668904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).