1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide

C21H21F2N3O — CID 71186144

IUPAC1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Nc2cccc(F)c2F)c2cccc(C)c12
InChIInChI=1S/C21H21F2N3O/c1-4-26(5-2)21(27)15-12-24-20(14-9-6-8-13(3)18(14)15)25-17-11-7-10-16(22)19(17)23/h6-12H,4-5H2,1-3H3,(H,24,25)
InChIKeyMNFIKAQTHKUUHA-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.05
Rot. Bonds5

About 1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide

1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide (PubChem CID 71186144) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
PubChem CID71186144
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Nc2cccc(F)c2F)c2cccc(C)c12
InChIInChI=1S/C21H21F2N3O/c1-4-26(5-2)21(27)15-12-24-20(14-9-6-8-13(3)18(14)15)25-17-11-7-10-16(22)19(17)23/h6-12H,4-5H2,1-3H3,(H,24,25)
InChIKeyMNFIKAQTHKUUHA-UHFFFAOYSA-N
XLogP5.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide
CID 71187217
4-(2,3-difluoroanilino)-N,N-diethyl-8-methylnaphthalene-1-carboxamide
CID 71203866
1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
CID 71186034
5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide
CID 71203941
5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
CID 71203859
1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide
CID 71186251
N,N-diethyl-2-fluoro-3-methylbenzamide
CID 80718588
5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide
CID 71186122
N-ethyl-2,3-difluoro-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 55100293
N,N-diethyl-8-fluoro-2-methylquinoline-4-carboxamide
CID 110489286
N-(2-amino-2-oxoethyl)-N-ethyl-2,3-difluorobenzamide
CID 103101747
N,N-diethyl-2-(naphthalen-1-ylamino)benzamide
CID 86200085

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide?
The IUPAC name of 1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide (CID 71186144) is 1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide.
What is the SMILES notation for 1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide?
The canonical SMILES for 1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide is CCN(CC)C(=O)c1cnc(Nc2cccc(F)c2F)c2cccc(C)c12.
What is the InChIKey of 1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide?
The InChIKey is MNFIKAQTHKUUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-4-26(5-2)21(27)15-12-24-20(14-9-6-8-13(3)18(14)15)25-17-11-7-10-16(22)19(17)23/h6-12H,4-5H2,1-3H3,(H,24,25).
What are the key properties of 1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide?
1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide is sourced from PubChem (CID 71186144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).