N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine

C36H30ClFN4O2 — CID 129159059

IUPACN-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine
SMILESCOc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.Cc1ccc(F)cc1-c1ccc2cc(N)ncc2c1
InChIInChI=1S/C20H17ClN2O2.C16H13FN2/c1-25-18-7-6-16(21)10-17(18)14-5-4-13-9-19(22-11-15(13)8-14)23-20(24)12-2-3-12;1-10-2-5-14(17)8-15(10)12-4-3-11-7-16(18)19-9-13(11)6-12/h4-12H,2-3H2,1H3,(H,22,23,24);2-9H,1H3,(H2,18,19)
InChIKeyJCYKGUILBAKKDA-UHFFFAOYSA-N
MW605.11 g/mol
LogP8.84
Rot. Bonds5

About N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine

N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine (PubChem CID 129159059) has the molecular formula C36H30ClFN4O2 and a molecular weight of 605.11 g/mol. Its IUPAC name is N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine
PubChem CID129159059
Molecular FormulaC36H30ClFN4O2
Molecular Weight605.11 g/mol
Exact Mass604.20
IUPAC NameN-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine
SMILESCOc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.Cc1ccc(F)cc1-c1ccc2cc(N)ncc2c1
InChIInChI=1S/C20H17ClN2O2.C16H13FN2/c1-25-18-7-6-16(21)10-17(18)14-5-4-13-9-19(22-11-15(13)8-14)23-20(24)12-2-3-12;1-10-2-5-14(17)8-15(10)12-4-3-11-7-16(18)19-9-13(11)6-12/h4-12H,2-3H2,1H3,(H,22,23,24);2-9H,1H3,(H2,18,19)
InChIKeyJCYKGUILBAKKDA-UHFFFAOYSA-N
XLogP8.84
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.11
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine?
The IUPAC name of N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine (CID 129159059) is N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine.
What is the SMILES notation for N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine?
The canonical SMILES for N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine is COc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.Cc1ccc(F)cc1-c1ccc2cc(N)ncc2c1.
What is the InChIKey of N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine?
The InChIKey is JCYKGUILBAKKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2.C16H13FN2/c1-25-18-7-6-16(21)10-17(18)14-5-4-13-9-19(22-11-15(13)8-14)23-20(24)12-2-3-12;1-10-2-5-14(17)8-15(10)12-4-3-11-7-16(18)19-9-13(11)6-12/h4-12H,2-3H2,1H3,(H,22,23,24);2-9H,1H3,(H2,18,19).
What are the key properties of N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine?
N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine has a molecular weight of 605.11 g/mol, XLogP of 8.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(5-chloro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine is sourced from PubChem (CID 129159059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).