N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide

C25H26F3N3O2 — CID 91606569

IUPACN-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCCNn1c(CF)c(C(=O)NC(CC2CCC2)c2cccc(F)c2)c2cccc(F)c2c1=O
InChIInChI=1S/C25H26F3N3O2/c1-2-29-31-21(14-26)23(18-10-5-11-19(28)22(18)25(31)33)24(32)30-20(12-15-6-3-7-15)16-8-4-9-17(27)13-16/h4-5,8-11,13,15,20,29H,2-3,6-7,12,14H2,1H3,(H,30,32)
InChIKeyQHCCKCWKABXQSP-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.97
Rot. Bonds8

About N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide

N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 91606569) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID91606569
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC NameN-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCCNn1c(CF)c(C(=O)NC(CC2CCC2)c2cccc(F)c2)c2cccc(F)c2c1=O
InChIInChI=1S/C25H26F3N3O2/c1-2-29-31-21(14-26)23(18-10-5-11-19(28)22(18)25(31)33)24(32)30-20(12-15-6-3-7-15)16-8-4-9-17(27)13-16/h4-5,8-11,13,15,20,29H,2-3,6-7,12,14H2,1H3,(H,30,32)
InChIKeyQHCCKCWKABXQSP-UHFFFAOYSA-N
XLogP4.97
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 90743434
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(propylamino)isoquinoline-4-carboxamide
CID 59253002
N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide
CID 163596059
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253067
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 45111345
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45377791
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-[[(3R)-pyrrolidin-3-yl]methyl]isoquinoline-4-carboxamide
CID 59253045
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide
CID 67295722
tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate
CID 59253027
N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide
CID 75165211
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(2-methylfuran-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45376033

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide (CID 91606569) is N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide is CCNn1c(CF)c(C(=O)NC(CC2CCC2)c2cccc(F)c2)c2cccc(F)c2c1=O.
What is the InChIKey of N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is QHCCKCWKABXQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-2-29-31-21(14-26)23(18-10-5-11-19(28)22(18)25(31)33)24(32)30-20(12-15-6-3-7-15)16-8-4-9-17(27)13-16/h4-5,8-11,13,15,20,29H,2-3,6-7,12,14H2,1H3,(H,30,32).
What are the key properties of N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide?
N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-2-(ethylamino)-8-fluoro-3-(fluoromethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 91606569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).