1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea

C17H13ClFN3O — CID 11255965

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(F)c(Cl)c1)Nc1cccc2cnccc12
InChIInChI=1S/C17H13ClFN3O/c18-14-8-11(4-5-15(14)19)9-21-17(23)22-16-3-1-2-12-10-20-7-6-13(12)16/h1-8,10H,9H2,(H2,21,22,23)
InChIKeyQYFFBOMYNDUHJG-UHFFFAOYSA-N
MW329.76 g/mol
LogP4.35
Rot. Bonds3

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea

1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea (PubChem CID 11255965) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
PubChem CID11255965
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(F)c(Cl)c1)Nc1cccc2cnccc12
InChIInChI=1S/C17H13ClFN3O/c18-14-8-11(4-5-15(14)19)9-21-17(23)22-16-3-1-2-12-10-20-7-6-13(12)16/h1-8,10H,9H2,(H2,21,22,23)
InChIKeyQYFFBOMYNDUHJG-UHFFFAOYSA-N
XLogP4.35
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea 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

(3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 157232637
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
CID 159630910
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 22032673
1-[2-(2,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
CID 10406200
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151
3-(4-chlorophenyl)-N-isoquinolin-5-ylpropanamide
CID 29372808
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
1-(3-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47032706
N-[(3-chloro-4-fluorophenyl)methyl]naphthalen-1-amine
CID 81144303
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 66484344

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea (CID 11255965) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea is O=C(NCc1ccc(F)c(Cl)c1)Nc1cccc2cnccc12.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea?
The InChIKey is QYFFBOMYNDUHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c18-14-8-11(4-5-15(14)19)9-21-17(23)22-16-3-1-2-12-10-20-7-6-13(12)16/h1-8,10H,9H2,(H2,21,22,23).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea has a molecular weight of 329.76 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 11255965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).