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

C24H26F2N4O5 — CID 66622013

IUPAC[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](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)/t18-,19-/m1/s1
InChIKeyPOQOKRRETJRPHT-RTBURBONSA-N
MW488.49 g/mol
LogP3.02
Rot. Bonds9

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

[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 66622013) has the molecular formula C24H26F2N4O5 and a molecular weight of 488.49 g/mol. Its IUPAC name is [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
PubChem CID66622013
Molecular FormulaC24H26F2N4O5
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](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)/t18-,19-/m1/s1
InChIKeyPOQOKRRETJRPHT-RTBURBONSA-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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate (CID 66622013) is [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)NCc1cccc(F)c1F)[C@@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](O)CO.
What is the InChIKey of [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is POQOKRRETJRPHT-RTBURBONSA-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)/t18-,19-/m1/s1.
What are the key properties of [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate?
[(2R,4R)-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 [(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 66622013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).