N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide

C20H17FN2O2 — CID 71115052

IUPACN-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc2ccc(-c3cc(CO)ccc3F)cc2cn1)C1CC1
InChIInChI=1S/C20H17FN2O2/c21-18-6-1-12(11-24)7-17(18)15-5-4-14-9-19(22-10-16(14)8-15)23-20(25)13-2-3-13/h1,4-10,13,24H,2-3,11H2,(H,22,23,25)
InChIKeyPAUYVUICCGGMJK-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.88
Rot. Bonds4

About N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 71115052) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID71115052
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC NameN-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc2ccc(-c3cc(CO)ccc3F)cc2cn1)C1CC1
InChIInChI=1S/C20H17FN2O2/c21-18-6-1-12(11-24)7-17(18)15-5-4-14-9-19(22-10-16(14)8-15)23-20(25)13-2-3-13/h1,4-10,13,24H,2-3,11H2,(H,22,23,25)
InChIKeyPAUYVUICCGGMJK-UHFFFAOYSA-N
XLogP3.88
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 71115052) is N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide is O=C(Nc1cc2ccc(-c3cc(CO)ccc3F)cc2cn1)C1CC1.
What is the InChIKey of N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is PAUYVUICCGGMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c21-18-6-1-12(11-24)7-17(18)15-5-4-14-9-19(22-10-16(14)8-15)23-20(25)13-2-3-13/h1,4-10,13,24H,2-3,11H2,(H,22,23,25).
What are the key properties of N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 336.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-fluoro-5-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 71115052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).