1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea

C22H25F2N3O4 — CID 74578023

IUPAC1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea
SMILESO=C(NCC1OC(CO)C(O)C1N1CCc2ccccc2C1)Nc1ccc(F)cc1F
InChIInChI=1S/C22H25F2N3O4/c23-15-5-6-17(16(24)9-15)26-22(30)25-10-18-20(21(29)19(12-28)31-18)27-8-7-13-3-1-2-4-14(13)11-27/h1-6,9,18-21,28-29H,7-8,10-12H2,(H2,25,26,30)
InChIKeyWETLPHVCWWYBSW-UHFFFAOYSA-N
MW433.46 g/mol
LogP1.63
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea

1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea (PubChem CID 74578023) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea
PubChem CID74578023
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea
SMILESO=C(NCC1OC(CO)C(O)C1N1CCc2ccccc2C1)Nc1ccc(F)cc1F
InChIInChI=1S/C22H25F2N3O4/c23-15-5-6-17(16(24)9-15)26-22(30)25-10-18-20(21(29)19(12-28)31-18)27-8-7-13-3-1-2-4-14(13)11-27/h1-6,9,18-21,28-29H,7-8,10-12H2,(H2,25,26,30)
InChIKeyWETLPHVCWWYBSW-UHFFFAOYSA-N
XLogP1.63
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]urea
CID 45361290
N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide
CID 28961730
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 74578039
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea
CID 28961556
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea;hydrochloride
CID 146118645
N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71855307
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118680
2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 40781493
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118593
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]benzamide
CID 28962095
1-(2,4-difluorophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 15989563

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea (CID 74578023) is 1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea is O=C(NCC1OC(CO)C(O)C1N1CCc2ccccc2C1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea?
The InChIKey is WETLPHVCWWYBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c23-15-5-6-17(16(24)9-15)26-22(30)25-10-18-20(21(29)19(12-28)31-18)27-8-7-13-3-1-2-4-14(13)11-27/h1-6,9,18-21,28-29H,7-8,10-12H2,(H2,25,26,30).
What are the key properties of 1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea?
1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea has a molecular weight of 433.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea is sourced from PubChem (CID 74578023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).