N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide

C23H17ClFN3O2 — CID 22422135

IUPACN-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C23H17ClFN3O2/c1-30-16-9-6-14(7-10-16)27-22-18-5-3-2-4-17(18)19(13-26-22)23(29)28-15-8-11-21(25)20(24)12-15/h2-13H,1H3,(H,26,27)(H,28,29)
InChIKeyKIHNEYJVCUMDRO-UHFFFAOYSA-N
MW421.86 g/mol
LogP6.03
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide

N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide (PubChem CID 22422135) has the molecular formula C23H17ClFN3O2 and a molecular weight of 421.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide
PubChem CID22422135
Molecular FormulaC23H17ClFN3O2
Molecular Weight421.86 g/mol
Exact Mass421.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C23H17ClFN3O2/c1-30-16-9-6-14(7-10-16)27-22-18-5-3-2-4-17(18)19(13-26-22)23(29)28-15-8-11-21(25)20(24)12-15/h2-13H,1H3,(H,26,27)(H,28,29)
InChIKeyKIHNEYJVCUMDRO-UHFFFAOYSA-N
XLogP6.03
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.86
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10275777
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Nicotinamide, N-benzyl-2-(p-methoxyanilino)-
CID 1440879
3-(2,6-Dichlorophenyl)-7-[(4-methoxyphenyl)amino]-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328715
N-(4-Chloro-2-methoxy-5-methylphenyl)-1-(piperidin-1-YL)isoquinoline-4-carboxamide
CID 16031334
3-pyridinecarboxamide, 2-[(4-methoxyphenyl)amino]-N-phenyl-
CID 713015
3-[(3-Chloro-4-methoxyphenyl)amino]-2-(pyridin-2-YL)-2,3-dihydro-1H-isoindol-1-one
CID 9550868
2-(4-(2-aminopyridin-4-yloxy)-3-fluorophenylamino)-N-(4-chlorophenyl)nicotinamide
CID 16223108
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-(trifluoromethoxy)benzamide
CID 44565789
8-[4-[(2-Amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
CID 71510447
1-[[(1R)-1-[4-fluoro-3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]isoquinoline-5-carboxamide
CID 68078668
(S)-6'-Chloro-5'-fluoro-2-(3-(hydroxymethyl)pyrrolidin-1-yl)-N-(4-(trifluoromethoxy)phenyl)-[3,3'-bipyridine]-5-carboxamide
CID 118195211

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide (CID 22422135) is N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide is COc1ccc(Nc2ncc(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc23)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
The InChIKey is KIHNEYJVCUMDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O2/c1-30-16-9-6-14(7-10-16)27-22-18-5-3-2-4-17(18)19(13-26-22)23(29)28-15-8-11-21(25)20(24)12-15/h2-13H,1H3,(H,26,27)(H,28,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide has a molecular weight of 421.86 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide is sourced from PubChem (CID 22422135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).