N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide

C23H17F2N3O2 — CID 15987822

IUPACN-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)Nc3ccc(F)cc3F)c3ccccc23)cc1
InChIInChI=1S/C23H17F2N3O2/c1-30-16-9-7-15(8-10-16)27-22-18-5-3-2-4-17(18)19(13-26-22)23(29)28-21-11-6-14(24)12-20(21)25/h2-13H,1H3,(H,26,27)(H,28,29)
InChIKeyCQCUSZVVZOUJJC-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.52
Rot. Bonds5

About N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide

N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide (PubChem CID 15987822) has the molecular formula C23H17F2N3O2 and a molecular weight of 405.40 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide
PubChem CID15987822
Molecular FormulaC23H17F2N3O2
Molecular Weight405.40 g/mol
Exact Mass405.13
IUPAC NameN-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)Nc3ccc(F)cc3F)c3ccccc23)cc1
InChIInChI=1S/C23H17F2N3O2/c1-30-16-9-7-15(8-10-16)27-22-18-5-3-2-4-17(18)19(13-26-22)23(29)28-21-11-6-14(24)12-20(21)25/h2-13H,1H3,(H,26,27)(H,28,29)
InChIKeyCQCUSZVVZOUJJC-UHFFFAOYSA-N
XLogP5.52
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide (CID 15987822) is N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide is COc1ccc(Nc2ncc(C(=O)Nc3ccc(F)cc3F)c3ccccc23)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
The InChIKey is CQCUSZVVZOUJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2/c1-30-16-9-7-15(8-10-16)27-22-18-5-3-2-4-17(18)19(13-26-22)23(29)28-21-11-6-14(24)12-20(21)25/h2-13H,1H3,(H,26,27)(H,28,29).
What are the key properties of N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide has a molecular weight of 405.40 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-1-(4-methoxyanilino)isoquinoline-4-carboxamide is sourced from PubChem (CID 15987822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).