1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea

C25H21ClFN3O2 — CID 10253192

IUPAC1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea
SMILESCN(Cc1ccccc1Cl)C(=O)Nc1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C25H21ClFN3O2/c1-29(15-17-7-3-6-10-21(17)26)25(32)28-23-22(16-11-13-18(27)14-12-16)19-8-4-5-9-20(19)24(31)30(23)2/h3-14H,15H2,1-2H3,(H,28,32)
InChIKeyJZDPXZLJGCVRBD-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.66
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea

1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea (PubChem CID 10253192) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea
PubChem CID10253192
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea
SMILESCN(Cc1ccccc1Cl)C(=O)Nc1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C25H21ClFN3O2/c1-29(15-17-7-3-6-10-21(17)26)25(32)28-23-22(16-11-13-18(27)14-12-16)19-8-4-5-9-20(19)24(31)30(23)2/h3-14H,15H2,1-2H3,(H,28,32)
InChIKeyJZDPXZLJGCVRBD-UHFFFAOYSA-N
XLogP5.66
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea (CID 10253192) is 1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea is CN(Cc1ccccc1Cl)C(=O)Nc1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea?
The InChIKey is JZDPXZLJGCVRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c1-29(15-17-7-3-6-10-21(17)26)25(32)28-23-22(16-11-13-18(27)14-12-16)19-8-4-5-9-20(19)24(31)30(23)2/h3-14H,15H2,1-2H3,(H,28,32).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea?
1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea has a molecular weight of 449.91 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]-1-methylurea is sourced from PubChem (CID 10253192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).