[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate

C24H26F2N4O5 — CID 66622014

IUPAC[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1F)C(COC(=O)Nc1cc2ccccc2cn1)CC(O)CO
InChIInChI=1S/C24H26F2N4O5/c1-30(23(33)28-12-17-7-4-8-20(25)22(17)26)18(10-19(32)13-31)14-35-24(34)29-21-9-15-5-2-3-6-16(15)11-27-21/h2-9,11,18-19,31-32H,10,12-14H2,1H3,(H,28,33)(H,27,29,34)
InChIKeyPOQOKRRETJRPHT-UHFFFAOYSA-N
MW488.49 g/mol
LogP3.02
Rot. Bonds9

About [2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate

[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 66622014) has the molecular formula C24H26F2N4O5 and a molecular weight of 488.49 g/mol. Its IUPAC name is [2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
PubChem CID66622014
Molecular FormulaC24H26F2N4O5
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1F)C(COC(=O)Nc1cc2ccccc2cn1)CC(O)CO
InChIInChI=1S/C24H26F2N4O5/c1-30(23(33)28-12-17-7-4-8-20(25)22(17)26)18(10-19(32)13-31)14-35-24(34)29-21-9-15-5-2-3-6-16(15)11-27-21/h2-9,11,18-19,31-32H,10,12-14H2,1H3,(H,28,33)(H,27,29,34)
InChIKeyPOQOKRRETJRPHT-UHFFFAOYSA-N
XLogP3.02
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate (CID 66622014) is [2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)NCc1cccc(F)c1F)C(COC(=O)Nc1cc2ccccc2cn1)CC(O)CO.
What is the InChIKey of [2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is POQOKRRETJRPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O5/c1-30(23(33)28-12-17-7-4-8-20(25)22(17)26)18(10-19(32)13-31)14-35-24(34)29-21-9-15-5-2-3-6-16(15)11-27-21/h2-9,11,18-19,31-32H,10,12-14H2,1H3,(H,28,33)(H,27,29,34).
What are the key properties of [2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 488.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 66622014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).