N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide

C34H32FN3O3 — CID 156906917

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3ccccc23)cc1
InChIInChI=1S/C34H32FN3O3/c1-34(2,3)25-13-15-27(16-14-25)38(33(40)30-12-7-19-41-30)31(29-22-36-21-24-9-4-5-11-28(24)29)32(39)37-18-17-23-8-6-10-26(35)20-23/h4-16,19-22,31H,17-18H2,1-3H3,(H,37,39)
InChIKeyXSIUYZLFELGGKB-UHFFFAOYSA-N
MW549.65 g/mol
LogP7.01
Rot. Bonds8

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide (PubChem CID 156906917) has the molecular formula C34H32FN3O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide
PubChem CID156906917
Molecular FormulaC34H32FN3O3
Molecular Weight549.65 g/mol
Exact Mass549.24
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3ccccc23)cc1
InChIInChI=1S/C34H32FN3O3/c1-34(2,3)25-13-15-27(16-14-25)38(33(40)30-12-7-19-41-30)31(29-22-36-21-24-9-4-5-11-28(24)29)32(39)37-18-17-23-8-6-10-26(35)20-23/h4-16,19-22,31H,17-18H2,1-3H3,(H,37,39)
InChIKeyXSIUYZLFELGGKB-UHFFFAOYSA-N
XLogP7.01
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide (CID 156906917) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3ccccc23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide?
The InChIKey is XSIUYZLFELGGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O3/c1-34(2,3)25-13-15-27(16-14-25)38(33(40)30-12-7-19-41-30)31(29-22-36-21-24-9-4-5-11-28(24)29)32(39)37-18-17-23-8-6-10-26(35)20-23/h4-16,19-22,31H,17-18H2,1-3H3,(H,37,39).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-isoquinolin-4-yl-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 156906917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).