1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide

C20H18FN3O2 — CID 71679949

IUPAC1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)NC2CC(O)C2)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C20H18FN3O2/c21-13-3-1-2-11(6-13)12-4-5-16-17(7-12)19(22)23-10-18(16)20(26)24-14-8-15(25)9-14/h1-7,10,14-15,25H,8-9H2,(H2,22,23)(H,24,26)
InChIKeyUAFIOOSLWDLMRI-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.88
Rot. Bonds3

About 1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide

1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide (PubChem CID 71679949) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide
PubChem CID71679949
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)NC2CC(O)C2)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C20H18FN3O2/c21-13-3-1-2-11(6-13)12-4-5-16-17(7-12)19(22)23-10-18(16)20(26)24-14-8-15(25)9-14/h1-7,10,14-15,25H,8-9H2,(H2,22,23)(H,24,26)
InChIKeyUAFIOOSLWDLMRI-UHFFFAOYSA-N
XLogP2.88
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide (CID 71679949) is 1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide is Nc1ncc(C(=O)NC2CC(O)C2)c2ccc(-c3cccc(F)c3)cc12.
What is the InChIKey of 1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide?
The InChIKey is UAFIOOSLWDLMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-13-3-1-2-11(6-13)12-4-5-16-17(7-12)19(22)23-10-18(16)20(26)24-14-8-15(25)9-14/h1-7,10,14-15,25H,8-9H2,(H2,22,23)(H,24,26).
What are the key properties of 1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide?
1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 71679949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).