N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide

C20H18FN3O — CID 71678115

IUPACN-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide
SMILESNc1ncc(CNC(=O)C2CC2)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C20H18FN3O/c21-16-3-1-2-13(8-16)14-6-7-17-15(10-23-19(22)18(17)9-14)11-24-20(25)12-4-5-12/h1-3,6-10,12H,4-5,11H2,(H2,22,23)(H,24,25)
InChIKeyTXMSXCHHXHLQHP-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.65
Rot. Bonds4

About N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide

N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide (PubChem CID 71678115) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide
PubChem CID71678115
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC NameN-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide
SMILESNc1ncc(CNC(=O)C2CC2)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C20H18FN3O/c21-16-3-1-2-13(8-16)14-6-7-17-15(10-23-19(22)18(17)9-14)11-24-20(25)12-4-5-12/h1-3,6-10,12H,4-5,11H2,(H2,22,23)(H,24,25)
InChIKeyTXMSXCHHXHLQHP-UHFFFAOYSA-N
XLogP3.65
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide (CID 71678115) is N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide is Nc1ncc(CNC(=O)C2CC2)c2ccc(-c3cccc(F)c3)cc12.
What is the InChIKey of N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide?
The InChIKey is TXMSXCHHXHLQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c21-16-3-1-2-13(8-16)14-6-7-17-15(10-23-19(22)18(17)9-14)11-24-20(25)12-4-5-12/h1-3,6-10,12H,4-5,11H2,(H2,22,23)(H,24,25).
What are the key properties of N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide?
N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide has a molecular weight of 335.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 71678115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).