2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate

C23H25F2N3O2 — CID 123253820

IUPAC2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate
SMILESCCCC(COC(=O)Nc1cc2ccccc2cn1)N(C)Cc1cccc(F)c1F
InChIInChI=1S/C23H25F2N3O2/c1-3-7-19(28(2)14-18-10-6-11-20(24)22(18)25)15-30-23(29)27-21-12-16-8-4-5-9-17(16)13-26-21/h4-6,8-13,19H,3,7,14-15H2,1-2H3,(H,26,27,29)
InChIKeyUVNSWBZCJKEUAL-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.36
Rot. Bonds8

About 2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate

2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate (PubChem CID 123253820) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate
PubChem CID123253820
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate
SMILESCCCC(COC(=O)Nc1cc2ccccc2cn1)N(C)Cc1cccc(F)c1F
InChIInChI=1S/C23H25F2N3O2/c1-3-7-19(28(2)14-18-10-6-11-20(24)22(18)25)15-30-23(29)27-21-12-16-8-4-5-9-17(16)13-26-21/h4-6,8-13,19H,3,7,14-15H2,1-2H3,(H,26,27,29)
InChIKeyUVNSWBZCJKEUAL-UHFFFAOYSA-N
XLogP5.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
[(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 140542343
[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate
CID 66622114
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 157093567
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate
CID 159087384
[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate
CID 66622211
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
CID 66622512
[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622966
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 152940893
[(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622749

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate?
The IUPAC name of 2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate (CID 123253820) is 2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate?
The canonical SMILES for 2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate is CCCC(COC(=O)Nc1cc2ccccc2cn1)N(C)Cc1cccc(F)c1F.
What is the InChIKey of 2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate?
The InChIKey is UVNSWBZCJKEUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-3-7-19(28(2)14-18-10-6-11-20(24)22(18)25)15-30-23(29)27-21-12-16-8-4-5-9-17(16)13-26-21/h4-6,8-13,19H,3,7,14-15H2,1-2H3,(H,26,27,29).
What are the key properties of 2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate?
2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate has a molecular weight of 413.47 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 123253820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).