1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea

C17H17ClFN3O — CID 54411274

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
SMILESCN1CCc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C17H17ClFN3O/c1-22-7-6-11-2-3-13(8-12(11)10-22)20-17(23)21-14-4-5-16(19)15(18)9-14/h2-5,8-9H,6-7,10H2,1H3,(H2,20,21,23)
InChIKeyVUIAFNQGCMJREA-UHFFFAOYSA-N
MW333.79 g/mol
LogP4.11
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea (PubChem CID 54411274) has the molecular formula C17H17ClFN3O and a molecular weight of 333.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
PubChem CID54411274
Molecular FormulaC17H17ClFN3O
Molecular Weight333.79 g/mol
Exact Mass333.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
SMILESCN1CCc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C17H17ClFN3O/c1-22-7-6-11-2-3-13(8-12(11)10-22)20-17(23)21-14-4-5-16(19)15(18)9-14/h2-5,8-9H,6-7,10H2,1H3,(H2,20,21,23)
InChIKeyVUIAFNQGCMJREA-UHFFFAOYSA-N
XLogP4.11
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea (CID 54411274) is 1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea is CN1CCc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The InChIKey is VUIAFNQGCMJREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O/c1-22-7-6-11-2-3-13(8-12(11)10-22)20-17(23)21-14-4-5-16(19)15(18)9-14/h2-5,8-9H,6-7,10H2,1H3,(H2,20,21,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea has a molecular weight of 333.79 g/mol, XLogP of 4.11, 2 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)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea is sourced from PubChem (CID 54411274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).