1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea

C24H22FN3O3 — CID 70081833

IUPAC1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea
SMILESCOc1ccc(OC)c(N(C(N)=O)c2ccc(C3=NCCc4ccc(F)cc43)cc2)c1
InChIInChI=1S/C24H22FN3O3/c1-30-19-9-10-22(31-2)21(14-19)28(24(26)29)18-7-4-16(5-8-18)23-20-13-17(25)6-3-15(20)11-12-27-23/h3-10,13-14H,11-12H2,1-2H3,(H2,26,29)
InChIKeySLGBTHSOIKDNLP-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.45
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea

1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea (PubChem CID 70081833) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea
PubChem CID70081833
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea
SMILESCOc1ccc(OC)c(N(C(N)=O)c2ccc(C3=NCCc4ccc(F)cc43)cc2)c1
InChIInChI=1S/C24H22FN3O3/c1-30-19-9-10-22(31-2)21(14-19)28(24(26)29)18-7-4-16(5-8-18)23-20-13-17(25)6-3-15(20)11-12-27-23/h3-10,13-14H,11-12H2,1-2H3,(H2,26,29)
InChIKeySLGBTHSOIKDNLP-UHFFFAOYSA-N
XLogP4.45
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea (CID 70081833) is 1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea is COc1ccc(OC)c(N(C(N)=O)c2ccc(C3=NCCc4ccc(F)cc43)cc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea?
The InChIKey is SLGBTHSOIKDNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-30-19-9-10-22(31-2)21(14-19)28(24(26)29)18-7-4-16(5-8-18)23-20-13-17(25)6-3-15(20)11-12-27-23/h3-10,13-14H,11-12H2,1-2H3,(H2,26,29).
What are the key properties of 1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea?
1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea has a molecular weight of 419.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-1-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]urea is sourced from PubChem (CID 70081833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).