2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline

C25H26F5N — CID 176712220

IUPAC2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(N2CCc3cc(F)ccc3C2)cc(C2CC(F)(F)C2)c1CC1CC(F)(F)C1
InChIInChI=1S/C25H26F5N/c1-15-6-21(31-5-4-17-8-20(26)3-2-18(17)14-31)9-23(19-12-25(29,30)13-19)22(15)7-16-10-24(27,28)11-16/h2-3,6,8-9,16,19H,4-5,7,10-14H2,1H3
InChIKeyIQWGWLKWFOFIPK-UHFFFAOYSA-N
MW435.48 g/mol
LogP6.80
Rot. Bonds4

About 2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline

2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline (PubChem CID 176712220) has the molecular formula C25H26F5N and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline
PubChem CID176712220
Molecular FormulaC25H26F5N
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Name2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(N2CCc3cc(F)ccc3C2)cc(C2CC(F)(F)C2)c1CC1CC(F)(F)C1
InChIInChI=1S/C25H26F5N/c1-15-6-21(31-5-4-17-8-20(26)3-2-18(17)14-31)9-23(19-12-25(29,30)13-19)22(15)7-16-10-24(27,28)11-16/h2-3,6,8-9,16,19H,4-5,7,10-14H2,1H3
InChIKeyIQWGWLKWFOFIPK-UHFFFAOYSA-N
XLogP6.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 176738379
2-(1-fluorocyclopropyl)-N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]acetamide
CID 176738439
6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422284
2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 168966938
1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane
CID 178085379
CID 176950572
CID 176950572
6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422358
2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422469
2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422510
4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylthieno[2,3-d]pyrimidine
CID 133422341
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide
CID 158935251

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline (CID 176712220) is 2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline is Cc1cc(N2CCc3cc(F)ccc3C2)cc(C2CC(F)(F)C2)c1CC1CC(F)(F)C1.
What is the InChIKey of 2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline?
The InChIKey is IQWGWLKWFOFIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N/c1-15-6-21(31-5-4-17-8-20(26)3-2-18(17)14-31)9-23(19-12-25(29,30)13-19)22(15)7-16-10-24(27,28)11-16/h2-3,6,8-9,16,19H,4-5,7,10-14H2,1H3.
What are the key properties of 2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline?
2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline has a molecular weight of 435.48 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 176712220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).