1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one

C13H13N3O2 — CID 155645995

IUPAC1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
SMILESO=C1C=CCCCN1C(=O)C=Cc1cnccn1
InChIInChI=1S/C13H13N3O2/c17-12-4-2-1-3-9-16(12)13(18)6-5-11-10-14-7-8-15-11/h2,4-8,10H,1,3,9H2
InChIKeyUPRLMRPDEFZJSV-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.20
Rot. Bonds2

About 1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one

1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one (PubChem CID 155645995) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
PubChem CID155645995
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
SMILESO=C1C=CCCCN1C(=O)C=Cc1cnccn1
InChIInChI=1S/C13H13N3O2/c17-12-4-2-1-3-9-16(12)13(18)6-5-11-10-14-7-8-15-11/h2,4-8,10H,1,3,9H2
InChIKeyUPRLMRPDEFZJSV-UHFFFAOYSA-N
XLogP1.20
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one (CID 155645995) is 1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one is O=C1C=CCCCN1C(=O)C=Cc1cnccn1.
What is the InChIKey of 1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one?
The InChIKey is UPRLMRPDEFZJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-12-4-2-1-3-9-16(12)13(18)6-5-11-10-14-7-8-15-11/h2,4-8,10H,1,3,9H2.
What are the key properties of 1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one?
1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one has a molecular weight of 243.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 155645995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).