N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide

C21H21ClFN3O — CID 140611462

IUPACN-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide
SMILESCCC(CC)(NC(=O)c1cncc2ccccc12)Nc1cccc(Cl)c1F
InChIInChI=1S/C21H21ClFN3O/c1-3-21(4-2,25-18-11-7-10-17(22)19(18)23)26-20(27)16-13-24-12-14-8-5-6-9-15(14)16/h5-13,25H,3-4H2,1-2H3,(H,26,27)
InChIKeyUMRMENXCFUHGDH-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.39
Rot. Bonds6

About N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide

N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide (PubChem CID 140611462) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide
PubChem CID140611462
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC NameN-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide
SMILESCCC(CC)(NC(=O)c1cncc2ccccc12)Nc1cccc(Cl)c1F
InChIInChI=1S/C21H21ClFN3O/c1-3-21(4-2,25-18-11-7-10-17(22)19(18)23)26-20(27)16-13-24-12-14-8-5-6-9-15(14)16/h5-13,25H,3-4H2,1-2H3,(H,26,27)
InChIKeyUMRMENXCFUHGDH-UHFFFAOYSA-N
XLogP5.39
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide
CID 140611476
N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide
CID 140660133
2-(ethylamino)-1-isoquinolin-4-yl-2-methylpropan-1-one
CID 116566069
2-methyl-2-(naphthalene-1-carbonylamino)butanoic acid
CID 79792523
N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide
CID 140611465
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide
CID 140660116
N-(2-methylbutan-2-yl)isoquinolin-4-amine
CID 71046911
N-(4-butan-2-yloxyphenyl)isoquinoline-4-carboxamide
CID 166193605
(4-chloro-2-fluorophenyl)-isoquinolin-4-ylmethanone
CID 63939195
3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide
CID 80998996

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide?
The IUPAC name of N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide (CID 140611462) is N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide is CCC(CC)(NC(=O)c1cncc2ccccc12)Nc1cccc(Cl)c1F.
What is the InChIKey of N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide?
The InChIKey is UMRMENXCFUHGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-3-21(4-2,25-18-11-7-10-17(22)19(18)23)26-20(27)16-13-24-12-14-8-5-6-9-15(14)16/h5-13,25H,3-4H2,1-2H3,(H,26,27).
What are the key properties of N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide?
N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide has a molecular weight of 385.87 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide is sourced from PubChem (CID 140611462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).