2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide

C23H29FN2O — CID 86649630

IUPAC2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCc3ccc(F)cc3C2)cc(C)c1C(C(N)=O)C(C)(C)C
InChIInChI=1S/C23H29FN2O/c1-14-10-19(11-15(2)20(14)21(22(25)27)23(3,4)5)26-9-8-16-6-7-18(24)12-17(16)13-26/h6-7,10-12,21H,8-9,13H2,1-5H3,(H2,25,27)
InChIKeyGWRWETUIIFNMNM-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.62
Rot. Bonds3

About 2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide

2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (PubChem CID 86649630) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
PubChem CID86649630
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCc3ccc(F)cc3C2)cc(C)c1C(C(N)=O)C(C)(C)C
InChIInChI=1S/C23H29FN2O/c1-14-10-19(11-15(2)20(14)21(22(25)27)23(3,4)5)26-9-8-16-6-7-18(24)12-17(16)13-26/h6-7,10-12,21H,8-9,13H2,1-5H3,(H2,25,27)
InChIKeyGWRWETUIIFNMNM-UHFFFAOYSA-N
XLogP4.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (CID 86649630) is 2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is Cc1cc(N2CCc3ccc(F)cc3C2)cc(C)c1C(C(N)=O)C(C)(C)C.
What is the InChIKey of 2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The InChIKey is GWRWETUIIFNMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-14-10-19(11-15(2)20(14)21(22(25)27)23(3,4)5)26-9-8-16-6-7-18(24)12-17(16)13-26/h6-7,10-12,21H,8-9,13H2,1-5H3,(H2,25,27).
What are the key properties of 2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide has a molecular weight of 368.50 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 86649630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).