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

C19H17ClFN3O2 — CID 152709438

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea
SMILESCOc1ncc(CN(C)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12
InChIInChI=1S/C19H17ClFN3O2/c1-24(19(25)23-13-7-8-17(21)16(20)9-13)11-12-10-22-18(26-2)15-6-4-3-5-14(12)15/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyZTHFHEKUGAPYMZ-UHFFFAOYSA-N
MW373.82 g/mol
LogP4.70
Rot. Bonds4

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

3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea (PubChem CID 152709438) has the molecular formula C19H17ClFN3O2 and a molecular weight of 373.82 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea
PubChem CID152709438
Molecular FormulaC19H17ClFN3O2
Molecular Weight373.82 g/mol
Exact Mass373.10
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea
SMILESCOc1ncc(CN(C)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12
InChIInChI=1S/C19H17ClFN3O2/c1-24(19(25)23-13-7-8-17(21)16(20)9-13)11-12-10-22-18(26-2)15-6-4-3-5-14(12)15/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyZTHFHEKUGAPYMZ-UHFFFAOYSA-N
XLogP4.70
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea (CID 152709438) is 3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea is COc1ncc(CN(C)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea?
The InChIKey is ZTHFHEKUGAPYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O2/c1-24(19(25)23-13-7-8-17(21)16(20)9-13)11-12-10-22-18(26-2)15-6-4-3-5-14(12)15/h3-10H,11H2,1-2H3,(H,23,25).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea?
3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea has a molecular weight of 373.82 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 152709438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).