[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C26H28F3N3O4 — CID 152940893

IUPAC[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCN(C(=O)CCc1cccc(F)c1F)[C@@H](CCCCO)COC(=O)Nc1cc2cc(F)ccc2cn1
InChIInChI=1S/C26H28F3N3O4/c1-32(24(34)11-9-17-5-4-7-22(28)25(17)29)21(6-2-3-12-33)16-36-26(35)31-23-14-19-13-20(27)10-8-18(19)15-30-23/h4-5,7-8,10,13-15,21,33H,2-3,6,9,11-12,16H2,1H3,(H,30,31,35)/t21-/m0/s1
InChIKeyUMTYNBKUSDADIR-NRFANRHFSA-N
MW503.52 g/mol
LogP4.82
Rot. Bonds11

About [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 152940893) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

Compound Name[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
PubChem CID152940893
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCN(C(=O)CCc1cccc(F)c1F)[C@@H](CCCCO)COC(=O)Nc1cc2cc(F)ccc2cn1
InChIInChI=1S/C26H28F3N3O4/c1-32(24(34)11-9-17-5-4-7-22(28)25(17)29)21(6-2-3-12-33)16-36-26(35)31-23-14-19-13-20(27)10-8-18(19)15-30-23/h4-5,7-8,10,13-15,21,33H,2-3,6,9,11-12,16H2,1H3,(H,30,31,35)/t21-/m0/s1
InChIKeyUMTYNBKUSDADIR-NRFANRHFSA-N
XLogP4.82
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium
CID 158122888
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 157093567
[5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate
CID 162165246
[(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 159951468
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 161411236
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methyl (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoate
CID 162184968
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate
CID 159087384
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 163632241
[(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane
CID 157450229

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The IUPAC name of [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 152940893) is [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate.
What is the SMILES notation for [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The canonical SMILES for [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CN(C(=O)CCc1cccc(F)c1F)[C@@H](CCCCO)COC(=O)Nc1cc2cc(F)ccc2cn1.
What is the InChIKey of [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The InChIKey is UMTYNBKUSDADIR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-32(24(34)11-9-17-5-4-7-22(28)25(17)29)21(6-2-3-12-33)16-36-26(35)31-23-14-19-13-20(27)10-8-18(19)15-30-23/h4-5,7-8,10,13-15,21,33H,2-3,6,9,11-12,16H2,1H3,(H,30,31,35)/t21-/m0/s1.
What are the key properties of [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 503.52 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 152940893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).