7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide

C20H19FN2O2 — CID 71115852

IUPAC7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide
SMILESCc1cc(C(C)(C)O)c(F)cc1-c1ccc2ccnc(C(N)=O)c2c1
InChIInChI=1S/C20H19FN2O2/c1-11-8-16(20(2,3)25)17(21)10-14(11)13-5-4-12-6-7-23-18(19(22)24)15(12)9-13/h4-10,25H,1-3H3,(H2,22,24)
InChIKeyALRJARDEWVPXEC-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.68
Rot. Bonds3

About 7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide

7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide (PubChem CID 71115852) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide
PubChem CID71115852
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide
SMILESCc1cc(C(C)(C)O)c(F)cc1-c1ccc2ccnc(C(N)=O)c2c1
InChIInChI=1S/C20H19FN2O2/c1-11-8-16(20(2,3)25)17(21)10-14(11)13-5-4-12-6-7-23-18(19(22)24)15(12)9-13/h4-10,25H,1-3H3,(H2,22,24)
InChIKeyALRJARDEWVPXEC-UHFFFAOYSA-N
XLogP3.68
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide?
The IUPAC name of 7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide (CID 71115852) is 7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide.
What is the SMILES notation for 7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide?
The canonical SMILES for 7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide is Cc1cc(C(C)(C)O)c(F)cc1-c1ccc2ccnc(C(N)=O)c2c1.
What is the InChIKey of 7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide?
The InChIKey is ALRJARDEWVPXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-11-8-16(20(2,3)25)17(21)10-14(11)13-5-4-12-6-7-23-18(19(22)24)15(12)9-13/h4-10,25H,1-3H3,(H2,22,24).
What are the key properties of 7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide?
7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide has a molecular weight of 338.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-fluoro-4-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 71115852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).