1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea

C21H23FN4O — CID 138746309

IUPAC1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea
SMILESCN(C)CCN(Cc1cccc(F)c1)C(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C21H23FN4O/c1-25(2)10-11-26(15-16-4-3-5-19(22)12-16)21(27)24-20-7-6-18-14-23-9-8-17(18)13-20/h3-9,12-14H,10-11,15H2,1-2H3,(H,24,27)
InChIKeyXJNXSQQMKHTJIJ-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.97
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea

1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea (PubChem CID 138746309) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea
PubChem CID138746309
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea
SMILESCN(C)CCN(Cc1cccc(F)c1)C(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C21H23FN4O/c1-25(2)10-11-26(15-16-4-3-5-19(22)12-16)21(27)24-20-7-6-18-14-23-9-8-17(18)13-20/h3-9,12-14H,10-11,15H2,1-2H3,(H,24,27)
InChIKeyXJNXSQQMKHTJIJ-UHFFFAOYSA-N
XLogP3.97
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea (CID 138746309) is 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea is CN(C)CCN(Cc1cccc(F)c1)C(=O)Nc1ccc2cnccc2c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea?
The InChIKey is XJNXSQQMKHTJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-25(2)10-11-26(15-16-4-3-5-19(22)12-16)21(27)24-20-7-6-18-14-23-9-8-17(18)13-20/h3-9,12-14H,10-11,15H2,1-2H3,(H,24,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea?
1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea has a molecular weight of 366.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-isoquinolin-6-ylurea is sourced from PubChem (CID 138746309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).