3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea

C25H27ClFN3O3 — CID 154929473

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N(CCc1c[nH]c(=O)c2ccccc12)CC1CCC(O)CC1
InChIInChI=1S/C25H27ClFN3O3/c26-22-13-18(7-10-23(22)27)29-25(33)30(15-16-5-8-19(31)9-6-16)12-11-17-14-28-24(32)21-4-2-1-3-20(17)21/h1-4,7,10,13-14,16,19,31H,5-6,8-9,11-12,15H2,(H,28,32)(H,29,33)
InChIKeyWBWCOWMWIPDPRT-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.95
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea (PubChem CID 154929473) has the molecular formula C25H27ClFN3O3 and a molecular weight of 471.96 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
PubChem CID154929473
Molecular FormulaC25H27ClFN3O3
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N(CCc1c[nH]c(=O)c2ccccc12)CC1CCC(O)CC1
InChIInChI=1S/C25H27ClFN3O3/c26-22-13-18(7-10-23(22)27)29-25(33)30(15-16-5-8-19(31)9-6-16)12-11-17-14-28-24(32)21-4-2-1-3-20(17)21/h1-4,7,10,13-14,16,19,31H,5-6,8-9,11-12,15H2,(H,28,32)(H,29,33)
InChIKeyWBWCOWMWIPDPRT-UHFFFAOYSA-N
XLogP4.95
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea with MolForge

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Related Compounds

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3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
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3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea (CID 154929473) is 3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea is O=C(Nc1ccc(F)c(Cl)c1)N(CCc1c[nH]c(=O)c2ccccc12)CC1CCC(O)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The InChIKey is WBWCOWMWIPDPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3/c26-22-13-18(7-10-23(22)27)29-25(33)30(15-16-5-8-19(31)9-6-16)12-11-17-14-28-24(32)21-4-2-1-3-20(17)21/h1-4,7,10,13-14,16,19,31H,5-6,8-9,11-12,15H2,(H,28,32)(H,29,33).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea has a molecular weight of 471.96 g/mol, XLogP of 4.95, 6 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-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea is sourced from PubChem (CID 154929473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).