1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen

C28H43F2N4O7PS — CID 143763636

IUPAC1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen
SMILESCNC(=O)NCc1cccc(F)c1F.COP(=O)(OC)OCCCS(C)(C)CCOC(=O)Nc1cc2ccccc2cn1.[H][H].[H][H]
InChIInChI=1S/C19H29N2O6PS.C9H10F2N2O.2H2/c1-24-28(23,25-2)27-10-7-12-29(3,4)13-11-26-19(22)21-18-14-16-8-5-6-9-17(16)15-20-18;1-12-9(14)13-5-6-3-2-4-7(10)8(6)11;;/h5-6,8-9,14-15H,7,10-13H2,1-4H3,(H,20,21,22);2-4H,5H2,1H3,(H2,12,13,14);2*1H
InChIKeyADHZGFZNZKGIJE-UHFFFAOYSA-N
MW648.71 g/mol
LogP6.54
Rot. Bonds13

About 1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen

1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen (PubChem CID 143763636) has the molecular formula C28H43F2N4O7PS and a molecular weight of 648.71 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen
PubChem CID143763636
Molecular FormulaC28H43F2N4O7PS
Molecular Weight648.71 g/mol
Exact Mass648.26
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen
SMILESCNC(=O)NCc1cccc(F)c1F.COP(=O)(OC)OCCCS(C)(C)CCOC(=O)Nc1cc2ccccc2cn1.[H][H].[H][H]
InChIInChI=1S/C19H29N2O6PS.C9H10F2N2O.2H2/c1-24-28(23,25-2)27-10-7-12-29(3,4)13-11-26-19(22)21-18-14-16-8-5-6-9-17(16)15-20-18;1-12-9(14)13-5-6-3-2-4-7(10)8(6)11;;/h5-6,8-9,14-15H,7,10-13H2,1-4H3,(H,20,21,22);2-4H,5H2,1H3,(H2,12,13,14);2*1H
InChIKeyADHZGFZNZKGIJE-UHFFFAOYSA-N
XLogP6.54
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate
CID 66623056
[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622966
[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate
CID 66622211
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate
CID 66622717
[(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622749
disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
CID 66622512
[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate
CID 66622114
[(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate
CID 143763412
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)-2-[2-(2,3-difluorophenyl)ethylamino]-5,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 140542343

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen (CID 143763636) is 1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen is CNC(=O)NCc1cccc(F)c1F.COP(=O)(OC)OCCCS(C)(C)CCOC(=O)Nc1cc2ccccc2cn1.[H][H].[H][H].
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen?
The InChIKey is ADHZGFZNZKGIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N2O6PS.C9H10F2N2O.2H2/c1-24-28(23,25-2)27-10-7-12-29(3,4)13-11-26-19(22)21-18-14-16-8-5-6-9-17(16)15-20-18;1-12-9(14)13-5-6-3-2-4-7(10)8(6)11;;/h5-6,8-9,14-15H,7,10-13H2,1-4H3,(H,20,21,22);2-4H,5H2,1H3,(H2,12,13,14);2*1H.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen?
1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen has a molecular weight of 648.71 g/mol, XLogP of 6.54, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3-methylurea;2-[3-dimethoxyphosphoryloxypropyl(dimethyl)-λ4-sulfanyl]ethyl N-isoquinolin-3-ylcarbamate;molecular hydrogen is sourced from PubChem (CID 143763636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).