1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea

C18H15ClFN3O2 — CID 151891750

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea
SMILESCOc1ncc(CNC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12
InChIInChI=1S/C18H15ClFN3O2/c1-25-17-14-5-3-2-4-13(14)11(9-21-17)10-22-18(24)23-12-6-7-16(20)15(19)8-12/h2-9H,10H2,1H3,(H2,22,23,24)
InChIKeySQWLJEXRVVBDJM-UHFFFAOYSA-N
MW359.79 g/mol
LogP4.36
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea

1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea (PubChem CID 151891750) has the molecular formula C18H15ClFN3O2 and a molecular weight of 359.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea
PubChem CID151891750
Molecular FormulaC18H15ClFN3O2
Molecular Weight359.79 g/mol
Exact Mass359.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea
SMILESCOc1ncc(CNC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12
InChIInChI=1S/C18H15ClFN3O2/c1-25-17-14-5-3-2-4-13(14)11(9-21-17)10-22-18(24)23-12-6-7-16(20)15(19)8-12/h2-9H,10H2,1H3,(H2,22,23,24)
InChIKeySQWLJEXRVVBDJM-UHFFFAOYSA-N
XLogP4.36
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea (CID 151891750) is 1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea is COc1ncc(CNC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea?
The InChIKey is SQWLJEXRVVBDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2/c1-25-17-14-5-3-2-4-13(14)11(9-21-17)10-22-18(24)23-12-6-7-16(20)15(19)8-12/h2-9H,10H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea has a molecular weight of 359.79 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea is sourced from PubChem (CID 151891750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).