1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea

C22H23FN4O — CID 10022547

IUPAC1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCc3ccc(N4CCCC4)c(F)c3)cccc2cn1
InChIInChI=1S/C22H23FN4O/c1-15-11-18-17(14-24-15)5-4-6-20(18)26-22(28)25-13-16-7-8-21(19(23)12-16)27-9-2-3-10-27/h4-8,11-12,14H,2-3,9-10,13H2,1H3,(H2,25,26,28)
InChIKeyXWXWYZJVQIDZNC-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.60
Rot. Bonds4

About 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea

1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea (PubChem CID 10022547) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
PubChem CID10022547
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCc3ccc(N4CCCC4)c(F)c3)cccc2cn1
InChIInChI=1S/C22H23FN4O/c1-15-11-18-17(14-24-15)5-4-6-20(18)26-22(28)25-13-16-7-8-21(19(23)12-16)27-9-2-3-10-27/h4-8,11-12,14H,2-3,9-10,13H2,1H3,(H2,25,26,28)
InChIKeyXWXWYZJVQIDZNC-UHFFFAOYSA-N
XLogP4.60
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea?
The IUPAC name of 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea (CID 10022547) is 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea is Cc1cc2c(NC(=O)NCc3ccc(N4CCCC4)c(F)c3)cccc2cn1.
What is the InChIKey of 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea?
The InChIKey is XWXWYZJVQIDZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-15-11-18-17(14-24-15)5-4-6-20(18)26-22(28)25-13-16-7-8-21(19(23)12-16)27-9-2-3-10-27/h4-8,11-12,14H,2-3,9-10,13H2,1H3,(H2,25,26,28).
What are the key properties of 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea?
1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea has a molecular weight of 378.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea is sourced from PubChem (CID 10022547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).