2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide

C18H14ClFN2O — CID 110299110

IUPAC2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cc3ccc(F)cc3nc2Cl)c1
InChIInChI=1S/C18H14ClFN2O/c1-11-3-2-4-12(7-11)10-21-18(23)15-8-13-5-6-14(20)9-16(13)22-17(15)19/h2-9H,10H2,1H3,(H,21,23)
InChIKeyIIGISMGFLSNIRD-UHFFFAOYSA-N
MW328.77 g/mol
LogP4.27
Rot. Bonds3

About 2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide

2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide (PubChem CID 110299110) has the molecular formula C18H14ClFN2O and a molecular weight of 328.77 g/mol. Its IUPAC name is 2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide
PubChem CID110299110
Molecular FormulaC18H14ClFN2O
Molecular Weight328.77 g/mol
Exact Mass328.08
IUPAC Name2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cc3ccc(F)cc3nc2Cl)c1
InChIInChI=1S/C18H14ClFN2O/c1-11-3-2-4-12(7-11)10-21-18(23)15-8-13-5-6-14(20)9-16(13)22-17(15)19/h2-9H,10H2,1H3,(H,21,23)
InChIKeyIIGISMGFLSNIRD-UHFFFAOYSA-N
XLogP4.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(4-chlorophenyl)methyl]-7-fluoroquinoline-3-carboxamide
CID 110299117
2-chloro-7-fluoro-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide
CID 110299119
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide
CID 110299120
2-chloro-N-(3,5-dimethylphenyl)-7-fluoroquinoline-3-carboxamide
CID 110299173
N-(3-acetamidophenyl)-2-chloro-7-fluoroquinoline-3-carboxamide
CID 110299194
2-fluoro-3-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80718612
2-chloro-4-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 99835975
6-N-(2,4-difluorophenyl)-2-N-[(3-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097480
2-chloro-7-fluoro-N-[2-(4-methoxyphenoxy)ethyl]quinoline-3-carboxamide
CID 110299153
N-[(3-chlorophenyl)methyl]-4-fluoro-2-methylbenzamide
CID 113268545
2-chloro-7-fluoro-N-[3-(4-fluorophenoxy)propyl]quinoline-3-carboxamide
CID 110307324
2-chloro-7-fluoro-N-(2-methyl-2-pyrrolidin-1-ylpropyl)quinoline-3-carboxamide
CID 110303168

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide?
The IUPAC name of 2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide (CID 110299110) is 2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide.
What is the SMILES notation for 2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide?
The canonical SMILES for 2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide is Cc1cccc(CNC(=O)c2cc3ccc(F)cc3nc2Cl)c1.
What is the InChIKey of 2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide?
The InChIKey is IIGISMGFLSNIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O/c1-11-3-2-4-12(7-11)10-21-18(23)15-8-13-5-6-14(20)9-16(13)22-17(15)19/h2-9H,10H2,1H3,(H,21,23).
What are the key properties of 2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide?
2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide has a molecular weight of 328.77 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide is sourced from PubChem (CID 110299110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).