N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine

C21H18F2N2 — CID 129170148

IUPACN-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine
SMILESC=C(Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1)C1(F)CC1
InChIInChI=1S/C21H18F2N2/c1-13-3-6-18(22)11-19(13)16-5-4-15-10-20(24-12-17(15)9-16)25-14(2)21(23)7-8-21/h3-6,9-12H,2,7-8H2,1H3,(H,24,25)
InChIKeyJMNMBPBTLUYWOE-UHFFFAOYSA-N
MW336.39 g/mol
LogP5.78
Rot. Bonds4

About N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine

N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine (PubChem CID 129170148) has the molecular formula C21H18F2N2 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine
PubChem CID129170148
Molecular FormulaC21H18F2N2
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC NameN-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine
SMILESC=C(Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1)C1(F)CC1
InChIInChI=1S/C21H18F2N2/c1-13-3-6-18(22)11-19(13)16-5-4-15-10-20(24-12-17(15)9-16)25-14(2)21(23)7-8-21/h3-6,9-12H,2,7-8H2,1H3,(H,24,25)
InChIKeyJMNMBPBTLUYWOE-UHFFFAOYSA-N
XLogP5.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(5-fluoro-2-methylphenyl)-N-[1-(2-fluorophenyl)ethenyl]isoquinolin-3-amine
CID 129170157
(1R)-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 71134963
N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine
CID 129169928
7-(2,5-difluorophenyl)-N-pent-1-en-2-ylisoquinolin-3-amine
CID 129170195
[2-[[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]amino]-6-methyl-4-pyridinyl]methanol
CID 67974361
N-[7-(4-fluoro-5-hydroxy-2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 67974850
7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine
CID 129169917
N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine
CID 129159059
[7-(5-chloro-2-methylphenyl)isoquinolin-3-yl]carbamic acid;cyclopropane
CID 129159009
N-[7-(2-methyl-5-nitrosophenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 88587707
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide
CID 67975023

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine?
The IUPAC name of N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine (CID 129170148) is N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine?
The canonical SMILES for N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine is C=C(Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1)C1(F)CC1.
What is the InChIKey of N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine?
The InChIKey is JMNMBPBTLUYWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2/c1-13-3-6-18(22)11-19(13)16-5-4-15-10-20(24-12-17(15)9-16)25-14(2)21(23)7-8-21/h3-6,9-12H,2,7-8H2,1H3,(H,24,25).
What are the key properties of N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine?
N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine has a molecular weight of 336.39 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine is sourced from PubChem (CID 129170148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).