1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine

C20H22FN3O — CID 166308699

IUPAC1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2c(c1)CCN(Cc1nc3c(F)cccc3o1)C2
InChIInChI=1S/C20H22FN3O/c1-23(2)11-14-6-7-16-12-24(9-8-15(16)10-14)13-19-22-20-17(21)4-3-5-18(20)25-19/h3-7,10H,8-9,11-13H2,1-2H3
InChIKeyPOIRGUPFATUKFT-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.59
Rot. Bonds4

About 1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine

1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine (PubChem CID 166308699) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine
PubChem CID166308699
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2c(c1)CCN(Cc1nc3c(F)cccc3o1)C2
InChIInChI=1S/C20H22FN3O/c1-23(2)11-14-6-7-16-12-24(9-8-15(16)10-14)13-19-22-20-17(21)4-3-5-18(20)25-19/h3-7,10H,8-9,11-13H2,1-2H3
InChIKeyPOIRGUPFATUKFT-UHFFFAOYSA-N
XLogP3.59
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine (CID 166308699) is 1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine is CN(C)Cc1ccc2c(c1)CCN(Cc1nc3c(F)cccc3o1)C2.
What is the InChIKey of 1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine?
The InChIKey is POIRGUPFATUKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-23(2)11-14-6-7-16-12-24(9-8-15(16)10-14)13-19-22-20-17(21)4-3-5-18(20)25-19/h3-7,10H,8-9,11-13H2,1-2H3.
What are the key properties of 1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine?
1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine has a molecular weight of 339.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 166308699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).