(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone

C14H15FN4O — CID 118766923

IUPAC(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
SMILESCc1n[nH]nc1C(=O)N1CCc2ccc(F)cc2C1C
InChIInChI=1S/C14H15FN4O/c1-8-13(17-18-16-8)14(20)19-6-5-10-3-4-11(15)7-12(10)9(19)2/h3-4,7,9H,5-6H2,1-2H3,(H,16,17,18)
InChIKeyHRJKYGPENVJMIK-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.01
Rot. Bonds1

About (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone

(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone (PubChem CID 118766923) has the molecular formula C14H15FN4O and a molecular weight of 274.30 g/mol. Its IUPAC name is (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
PubChem CID118766923
Molecular FormulaC14H15FN4O
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC Name(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
SMILESCc1n[nH]nc1C(=O)N1CCc2ccc(F)cc2C1C
InChIInChI=1S/C14H15FN4O/c1-8-13(17-18-16-8)14(20)19-6-5-10-3-4-11(15)7-12(10)9(19)2/h3-4,7,9H,5-6H2,1-2H3,(H,16,17,18)
InChIKeyHRJKYGPENVJMIK-UHFFFAOYSA-N
XLogP2.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone with MolForge

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Related Compounds

(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 86954667
6-ethyl-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
CID 74247646
2-(5-amino-3-methylpyrazol-1-yl)-1-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 125155908
5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide
CID 96528884
(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954520
2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86954610
5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 118793447
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone
CID 86954695
4-[[4-fluoro-3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 177371729
1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 96521690
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
CID 77082839

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone?
The IUPAC name of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone (CID 118766923) is (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone.
What is the SMILES notation for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone?
The canonical SMILES for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone is Cc1n[nH]nc1C(=O)N1CCc2ccc(F)cc2C1C.
What is the InChIKey of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone?
The InChIKey is HRJKYGPENVJMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O/c1-8-13(17-18-16-8)14(20)19-6-5-10-3-4-11(15)7-12(10)9(19)2/h3-4,7,9H,5-6H2,1-2H3,(H,16,17,18).
What are the key properties of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone?
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone has a molecular weight of 274.30 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone is sourced from PubChem (CID 118766923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).