3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone

C21H21F2NO2 — CID 158206370

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone
SMILESCCC(=CF)COc1ccc(C(=O)N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C21H21F2NO2/c1-2-15(12-22)14-26-20-8-7-17(11-19(20)23)21(25)24-10-9-16-5-3-4-6-18(16)13-24/h3-8,11-12H,2,9-10,13-14H2,1H3
InChIKeyCWDADGXZYZSBJH-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.67
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone (PubChem CID 158206370) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone
PubChem CID158206370
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone
SMILESCCC(=CF)COc1ccc(C(=O)N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C21H21F2NO2/c1-2-15(12-22)14-26-20-8-7-17(11-19(20)23)21(25)24-10-9-16-5-3-4-6-18(16)13-24/h3-8,11-12H,2,9-10,13-14H2,1H3
InChIKeyCWDADGXZYZSBJH-UHFFFAOYSA-N
XLogP4.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-fluorophenyl]-(4-phenylpiperidin-1-yl)methanone
CID 146417808
N-[3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]methyl]-4-fluorobut-3-enyl]-2,2,2-trifluoroacetamide
CID 159910423
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
(3-fluoro-4-methoxyphenyl)-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 139461134
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
N-(2,6-difluorophenyl)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109055372
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
(3-bromo-4-fluorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 103707366
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 27659563

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone (CID 158206370) is 3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone is CCC(=CF)COc1ccc(C(=O)N2CCc3ccccc3C2)cc1F.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone?
The InChIKey is CWDADGXZYZSBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-2-15(12-22)14-26-20-8-7-17(11-19(20)23)21(25)24-10-9-16-5-3-4-6-18(16)13-24/h3-8,11-12H,2,9-10,13-14H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone has a molecular weight of 357.40 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-4-[2-(fluoromethylidene)butoxy]phenyl]methanone is sourced from PubChem (CID 158206370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).