2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide

C16H13ClFN3O2 — CID 110310876

IUPAC2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide
SMILESCc1cc(CCNC(=O)c2cc3ccc(F)cc3nc2Cl)no1
InChIInChI=1S/C16H13ClFN3O2/c1-9-6-12(21-23-9)4-5-19-16(22)13-7-10-2-3-11(18)8-14(10)20-15(13)17/h2-3,6-8H,4-5H2,1H3,(H,19,22)
InChIKeyICSLKVZAOOAFIG-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.30
Rot. Bonds4

About 2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide

2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide (PubChem CID 110310876) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is 2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide
PubChem CID110310876
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Name2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide
SMILESCc1cc(CCNC(=O)c2cc3ccc(F)cc3nc2Cl)no1
InChIInChI=1S/C16H13ClFN3O2/c1-9-6-12(21-23-9)4-5-19-16(22)13-7-10-2-3-11(18)8-14(10)20-15(13)17/h2-3,6-8H,4-5H2,1H3,(H,19,22)
InChIKeyICSLKVZAOOAFIG-UHFFFAOYSA-N
XLogP3.30
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide?
The IUPAC name of 2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide (CID 110310876) is 2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide.
What is the SMILES notation for 2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide?
The canonical SMILES for 2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide is Cc1cc(CCNC(=O)c2cc3ccc(F)cc3nc2Cl)no1.
What is the InChIKey of 2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide?
The InChIKey is ICSLKVZAOOAFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-9-6-12(21-23-9)4-5-19-16(22)13-7-10-2-3-11(18)8-14(10)20-15(13)17/h2-3,6-8H,4-5H2,1H3,(H,19,22).
What are the key properties of 2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide?
2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide has a molecular weight of 333.75 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]quinoline-3-carboxamide is sourced from PubChem (CID 110310876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).