3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol

C22H24F2N2O — CID 58994721

IUPAC3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol
SMILESCCCN(CCC)c1c(C)nc(-c2c(F)ccc(O)c2F)c2ccccc12
InChIInChI=1S/C22H24F2N2O/c1-4-12-26(13-5-2)22-14(3)25-21(15-8-6-7-9-16(15)22)19-17(23)10-11-18(27)20(19)24/h6-11,27H,4-5,12-13H2,1-3H3
InChIKeyLPJVXZHNEGRRPQ-UHFFFAOYSA-N
MW370.44 g/mol
LogP5.82
Rot. Bonds6

About 3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol

3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol (PubChem CID 58994721) has the molecular formula C22H24F2N2O and a molecular weight of 370.44 g/mol. Its IUPAC name is 3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol.

Molecular Properties

Compound Name3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol
PubChem CID58994721
Molecular FormulaC22H24F2N2O
Molecular Weight370.44 g/mol
Exact Mass370.19
IUPAC Name3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol
SMILESCCCN(CCC)c1c(C)nc(-c2c(F)ccc(O)c2F)c2ccccc12
InChIInChI=1S/C22H24F2N2O/c1-4-12-26(13-5-2)22-14(3)25-21(15-8-6-7-9-16(15)22)19-17(23)10-11-18(27)20(19)24/h6-11,27H,4-5,12-13H2,1-3H3
InChIKeyLPJVXZHNEGRRPQ-UHFFFAOYSA-N
XLogP5.82
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol?
The IUPAC name of 3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol (CID 58994721) is 3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol.
What is the SMILES notation for 3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol?
The canonical SMILES for 3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol is CCCN(CCC)c1c(C)nc(-c2c(F)ccc(O)c2F)c2ccccc12.
What is the InChIKey of 3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol?
The InChIKey is LPJVXZHNEGRRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O/c1-4-12-26(13-5-2)22-14(3)25-21(15-8-6-7-9-16(15)22)19-17(23)10-11-18(27)20(19)24/h6-11,27H,4-5,12-13H2,1-3H3.
What are the key properties of 3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol?
3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol has a molecular weight of 370.44 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol is sourced from PubChem (CID 58994721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).