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

C25H26F3N3O2 — CID 90743434

IUPACN-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)NC(CC2CCC2)c2cccc(F)c2)c2cccc(F)c2c(=O)n1NCCF
InChIInChI=1S/C25H26F3N3O2/c1-15-22(19-9-4-10-20(28)23(19)25(33)31(15)29-12-11-26)24(32)30-21(13-16-5-2-6-16)17-7-3-8-18(27)14-17/h3-4,7-10,14,16,21,29H,2,5-6,11-13H2,1H3,(H,30,32)
InChIKeyFGETVRHOCMMCPK-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.76
Rot. Bonds8

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

N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 90743434) 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]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID90743434
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC NameN-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)NC(CC2CCC2)c2cccc(F)c2)c2cccc(F)c2c(=O)n1NCCF
InChIInChI=1S/C25H26F3N3O2/c1-15-22(19-9-4-10-20(28)23(19)25(33)31(15)29-12-11-26)24(32)30-21(13-16-5-2-6-16)17-7-3-8-18(27)14-17/h3-4,7-10,14,16,21,29H,2,5-6,11-13H2,1H3,(H,30,32)
InChIKeyFGETVRHOCMMCPK-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide (CID 90743434) is N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)NC(CC2CCC2)c2cccc(F)c2)c2cccc(F)c2c(=O)n1NCCF.
What is the InChIKey of N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is FGETVRHOCMMCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-15-22(19-9-4-10-20(28)23(19)25(33)31(15)29-12-11-26)24(32)30-21(13-16-5-2-6-16)17-7-3-8-18(27)14-17/h3-4,7-10,14,16,21,29H,2,5-6,11-13H2,1H3,(H,30,32).
What are the key properties of N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide?
N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 4.76, 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]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 90743434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).