[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C19H15F2N3O2 — CID 175729597

IUPAC[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(-c2noc(C(F)F)n2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H15F2N3O2/c20-16(21)18-22-17(23-26-18)13-5-7-14(8-6-13)19(25)24-10-9-12-3-1-2-4-15(12)11-24/h1-8,16H,9-11H2
InChIKeyQJLFAYIKMUIDFU-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.87
Rot. Bonds3

About [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 175729597) has the molecular formula C19H15F2N3O2 and a molecular weight of 355.34 g/mol. Its IUPAC name is [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID175729597
Molecular FormulaC19H15F2N3O2
Molecular Weight355.34 g/mol
Exact Mass355.11
IUPAC Name[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(-c2noc(C(F)F)n2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H15F2N3O2/c20-16(21)18-22-17(23-26-18)13-5-7-14(8-6-13)19(25)24-10-9-12-3-1-2-4-15(12)11-24/h1-8,16H,9-11H2
InChIKeyQJLFAYIKMUIDFU-UHFFFAOYSA-N
XLogP3.87
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 175729357
[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone
CID 136542799
3,4-dihydro-1H-isoquinolin-2-yl-[4-(furan-2-yl)phenyl]methanone
CID 35396832
(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 175729611
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinylphenyl)methanone
CID 62249019
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777425
3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 29196139
3,4-dihydro-1H-isoquinolin-2-yl-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 118712633
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid
CID 117218050
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300

Frequently Asked Questions

What is the IUPAC name of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 175729597) is [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(-c2noc(C(F)F)n2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is QJLFAYIKMUIDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2/c20-16(21)18-22-17(23-26-18)13-5-7-14(8-6-13)19(25)24-10-9-12-3-1-2-4-15(12)11-24/h1-8,16H,9-11H2.
What are the key properties of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 355.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 175729597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).