3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea

C22H21ClFN3O3 — CID 156504626

IUPAC3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N(CCCO)[C@@H]1CCc2[nH]c(=O)c3ccccc3c21
InChIInChI=1S/C22H21ClFN3O3/c23-16-12-13(6-7-17(16)24)25-22(30)27(10-3-11-28)19-9-8-18-20(19)14-4-1-2-5-15(14)21(29)26-18/h1-2,4-7,12,19,28H,3,8-11H2,(H,25,30)(H,26,29)/t19-/m1/s1
InChIKeyLRKXULYGPJCLEA-LJQANCHMSA-N
MW429.88 g/mol
LogP4.22
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea

3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea (PubChem CID 156504626) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea
PubChem CID156504626
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N(CCCO)[C@@H]1CCc2[nH]c(=O)c3ccccc3c21
InChIInChI=1S/C22H21ClFN3O3/c23-16-12-13(6-7-17(16)24)25-22(30)27(10-3-11-28)19-9-8-18-20(19)14-4-1-2-5-15(14)21(29)26-18/h1-2,4-7,12,19,28H,3,8-11H2,(H,25,30)(H,26,29)/t19-/m1/s1
InChIKeyLRKXULYGPJCLEA-LJQANCHMSA-N
XLogP4.22
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-(5-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]isoquinolin-11-yl)urea
CID 156504250
3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-1-methylurea
CID 156504580
3-(3-chloro-4-fluorophenyl)-1-ethyl-1-[(1R)-6-oxo-2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-1-yl]urea
CID 156504364
3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea
CID 156504310
3-(3-chloro-4-fluorophenyl)-1-[(1R)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-ethylurea
CID 156504390
3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-sulfamoylethyl)urea
CID 156504423
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea
CID 156504628
3-(3-chloro-4-fluorophenyl)-1-[(1S,3R)-8-fluoro-3,6-dioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
CID 156797174
1-[(1R)-3-acetyl-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea
CID 156504328
1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151641819
N-(3-chloro-4-fluorophenyl)-2-[cyclopropyl(4-hydroxybutyl)amino]acetamide
CID 111431998
3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 154929473

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea (CID 156504626) is 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea is O=C(Nc1ccc(F)c(Cl)c1)N(CCCO)[C@@H]1CCc2[nH]c(=O)c3ccccc3c21.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea?
The InChIKey is LRKXULYGPJCLEA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c23-16-12-13(6-7-17(16)24)25-22(30)27(10-3-11-28)19-9-8-18-20(19)14-4-1-2-5-15(14)21(29)26-18/h1-2,4-7,12,19,28H,3,8-11H2,(H,25,30)(H,26,29)/t19-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea?
3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea has a molecular weight of 429.88 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea is sourced from PubChem (CID 156504626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).