N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide

C28H32F2N4O2 — CID 75165211

IUPACN-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide
SMILESCCCn1c(CN2CCNCC2)c(C(=O)NC(c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O
InChIInChI=1S/C28H32F2N4O2/c1-2-13-34-23(17-33-14-11-31-12-15-33)25(21-7-4-8-22(30)24(21)28(34)36)27(35)32-26(18-9-10-18)19-5-3-6-20(29)16-19/h3-8,16,18,26,31H,2,9-15,17H2,1H3,(H,32,35)
InChIKeyVOBJKLITRULUTG-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.98
Rot. Bonds8

About N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide

N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide (PubChem CID 75165211) has the molecular formula C28H32F2N4O2 and a molecular weight of 494.59 g/mol. Its IUPAC name is N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide
PubChem CID75165211
Molecular FormulaC28H32F2N4O2
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC NameN-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide
SMILESCCCn1c(CN2CCNCC2)c(C(=O)NC(c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O
InChIInChI=1S/C28H32F2N4O2/c1-2-13-34-23(17-33-14-11-31-12-15-33)25(21-7-4-8-22(30)24(21)28(34)36)27(35)32-26(18-9-10-18)19-5-3-6-20(29)16-19/h3-8,16,18,26,31H,2,9-15,17H2,1H3,(H,32,35)
InChIKeyVOBJKLITRULUTG-UHFFFAOYSA-N
XLogP3.98
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate
CID 67295652
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(3-morpholin-4-ylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 45111197
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253034
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-(propylamino)isoquinoline-4-carboxamide
CID 59253002
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 45111345
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(2-methylfuran-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45376033
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
tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate
CID 59253027
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253067
2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 143917106

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide?
The IUPAC name of N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide (CID 75165211) is N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide.
What is the SMILES notation for N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide?
The canonical SMILES for N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide is CCCn1c(CN2CCNCC2)c(C(=O)NC(c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O.
What is the InChIKey of N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide?
The InChIKey is VOBJKLITRULUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O2/c1-2-13-34-23(17-33-14-11-31-12-15-33)25(21-7-4-8-22(30)24(21)28(34)36)27(35)32-26(18-9-10-18)19-5-3-6-20(29)16-19/h3-8,16,18,26,31H,2,9-15,17H2,1H3,(H,32,35).
What are the key properties of N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide?
N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide is sourced from PubChem (CID 75165211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).