[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate

C25H29F2N4O7P — CID 66622211

IUPAC[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate
SMILESCC(=O)N(NCc1cccc(F)c1F)[C@H](CCCCOP(=O)(O)O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C25H29F2N4O7P/c1-17(32)31(29-15-20-9-6-11-22(26)24(20)27)21(10-4-5-12-38-39(34,35)36)16-37-25(33)30-23-13-18-7-2-3-8-19(18)14-28-23/h2-3,6-9,11,13-14,21,29H,4-5,10,12,15-16H2,1H3,(H,28,30,33)(H2,34,35,36)/t21-/m1/s1
InChIKeyLYEKTONLAWWBBE-OAQYLSRUSA-N
MW566.50 g/mol
LogP4.26
Rot. Bonds13

About [(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate

[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate (PubChem CID 66622211) has the molecular formula C25H29F2N4O7P and a molecular weight of 566.50 g/mol. Its IUPAC name is [(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate
PubChem CID66622211
Molecular FormulaC25H29F2N4O7P
Molecular Weight566.50 g/mol
Exact Mass566.17
IUPAC Name[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate
SMILESCC(=O)N(NCc1cccc(F)c1F)[C@H](CCCCOP(=O)(O)O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C25H29F2N4O7P/c1-17(32)31(29-15-20-9-6-11-22(26)24(20)27)21(10-4-5-12-38-39(34,35)36)16-37-25(33)30-23-13-18-7-2-3-8-19(18)14-28-23/h2-3,6-9,11,13-14,21,29H,4-5,10,12,15-16H2,1H3,(H,28,30,33)(H2,34,35,36)/t21-/m1/s1
InChIKeyLYEKTONLAWWBBE-OAQYLSRUSA-N
XLogP4.26
TPSA150.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate with MolForge

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Related Compounds

[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate
CID 66622114
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622540
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate
CID 66622717
[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622577
[(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate
CID 66622635
2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate
CID 123253820
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 140542293
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
CID 66622512
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622407
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 89414800
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 140542306

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate (CID 66622211) is [(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate is CC(=O)N(NCc1cccc(F)c1F)[C@H](CCCCOP(=O)(O)O)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of [(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is LYEKTONLAWWBBE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29F2N4O7P/c1-17(32)31(29-15-20-9-6-11-22(26)24(20)27)21(10-4-5-12-38-39(34,35)36)16-37-25(33)30-23-13-18-7-2-3-8-19(18)14-28-23/h2-3,6-9,11,13-14,21,29H,4-5,10,12,15-16H2,1H3,(H,28,30,33)(H2,34,35,36)/t21-/m1/s1.
What are the key properties of [(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate?
[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 566.50 g/mol, XLogP of 4.26, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 66622211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).