ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate

C17H17ClFNO3 — CID 142147510

IUPACethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(Cl)c(F)cc3c1=O)CCCCC2
InChIInChI=1S/C17H17ClFNO3/c1-2-23-17(22)15-13-6-4-3-5-7-20(13)14-9-11(18)12(19)8-10(14)16(15)21/h8-9H,2-7H2,1H3
InChIKeyLAXKWZXXNXTUIA-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.70
Rot. Bonds2

About ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate

ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate (PubChem CID 142147510) has the molecular formula C17H17ClFNO3 and a molecular weight of 337.78 g/mol. Its IUPAC name is ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate
PubChem CID142147510
Molecular FormulaC17H17ClFNO3
Molecular Weight337.78 g/mol
Exact Mass337.09
IUPAC Nameethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(Cl)c(F)cc3c1=O)CCCCC2
InChIInChI=1S/C17H17ClFNO3/c1-2-23-17(22)15-13-6-4-3-5-7-20(13)14-9-11(18)12(19)8-10(14)16(15)21/h8-9H,2-7H2,1H3
InChIKeyLAXKWZXXNXTUIA-UHFFFAOYSA-N
XLogP3.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate?
The IUPAC name of ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate (CID 142147510) is ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate.
What is the SMILES notation for ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate?
The canonical SMILES for ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate is CCOC(=O)c1c2n(c3cc(Cl)c(F)cc3c1=O)CCCCC2.
What is the InChIKey of ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate?
The InChIKey is LAXKWZXXNXTUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO3/c1-2-23-17(22)15-13-6-4-3-5-7-20(13)14-9-11(18)12(19)8-10(14)16(15)21/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate?
ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate has a molecular weight of 337.78 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-fluoro-5-oxo-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinoline-6-carboxylate is sourced from PubChem (CID 142147510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).