[(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate

C23H25F2N3O4 — CID 140542343

IUPAC[(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
SMILESO=C(Nc1cc2ccccc2cn1)OC[C@H](CCC(O)O)NCCc1cccc(F)c1F
InChIInChI=1S/C23H25F2N3O4/c24-19-7-3-6-15(22(19)25)10-11-26-18(8-9-21(29)30)14-32-23(31)28-20-12-16-4-1-2-5-17(16)13-27-20/h1-7,12-13,18,21,26,29-30H,8-11,14H2,(H,27,28,31)/t18-/m0/s1
InChIKeyXBWAFXBEADZGCX-SFHVURJKSA-N
MW445.47 g/mol
LogP3.35
Rot. Bonds10

About [(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 140542343) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is [(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
PubChem CID140542343
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name[(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
SMILESO=C(Nc1cc2ccccc2cn1)OC[C@H](CCC(O)O)NCCc1cccc(F)c1F
InChIInChI=1S/C23H25F2N3O4/c24-19-7-3-6-15(22(19)25)10-11-26-18(8-9-21(29)30)14-32-23(31)28-20-12-16-4-1-2-5-17(16)13-27-20/h1-7,12-13,18,21,26,29-30H,8-11,14H2,(H,27,28,31)/t18-/m0/s1
InChIKeyXBWAFXBEADZGCX-SFHVURJKSA-N
XLogP3.35
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate
CID 123253820
[(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
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate
CID 159087384
[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate
CID 66622114
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 174600382
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 152940893
methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 174615664
[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate
CID 66622211
disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
CID 66622512
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(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 [(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate (CID 140542343) is [(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate is O=C(Nc1cc2ccccc2cn1)OC[C@H](CCC(O)O)NCCc1cccc(F)c1F.
What is the InChIKey of [(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is XBWAFXBEADZGCX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c24-19-7-3-6-15(22(19)25)10-11-26-18(8-9-21(29)30)14-32-23(31)28-20-12-16-4-1-2-5-17(16)13-27-20/h1-7,12-13,18,21,26,29-30H,8-11,14H2,(H,27,28,31)/t18-/m0/s1.
What are the key properties of [(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
[(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 445.47 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 140542343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).