7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one

C15H13ClN2O — CID 143449624

IUPAC7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one
SMILESC=C/C=C\c1cnc2ncc(Cl)cc2c(=O)c1CC
InChIInChI=1S/C15H13ClN2O/c1-3-5-6-10-8-17-15-13(7-11(16)9-18-15)14(19)12(10)4-2/h3,5-9H,1,4H2,2H3/b6-5-
InChIKeyDXOLLOUHVNMXTR-WAYWQWQTSA-N
MW272.74 g/mol
LogP3.40
Rot. Bonds3

About 7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one

7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one (PubChem CID 143449624) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one
PubChem CID143449624
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one
SMILESC=C/C=C\c1cnc2ncc(Cl)cc2c(=O)c1CC
InChIInChI=1S/C15H13ClN2O/c1-3-5-6-10-8-17-15-13(7-11(16)9-18-15)14(19)12(10)4-2/h3,5-9H,1,4H2,2H3/b6-5-
InChIKeyDXOLLOUHVNMXTR-WAYWQWQTSA-N
XLogP3.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one (CID 143449624) is 7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one is C=C/C=C\c1cnc2ncc(Cl)cc2c(=O)c1CC.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one?
The InChIKey is DXOLLOUHVNMXTR-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-3-5-6-10-8-17-15-13(7-11(16)9-18-15)14(19)12(10)4-2/h3,5-9H,1,4H2,2H3/b6-5-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one?
7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one has a molecular weight of 272.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-3-chloro-6-ethylpyrido[2,3-b]azepin-5-one is sourced from PubChem (CID 143449624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).