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

C16H20FNO2 — CID 84584149

IUPAC(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)C1CCCOC1
InChIInChI=1S/C16H20FNO2/c1-11-15-9-14(17)5-4-12(15)6-7-18(11)16(19)13-3-2-8-20-10-13/h4-5,9,11,13H,2-3,6-8,10H2,1H3
InChIKeyZJUDRJNFCVFAAG-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.70
Rot. Bonds1

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

(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone (PubChem CID 84584149) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone.

Molecular Properties

Compound Name(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
PubChem CID84584149
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)C1CCCOC1
InChIInChI=1S/C16H20FNO2/c1-11-15-9-14(17)5-4-12(15)6-7-18(11)16(19)13-3-2-8-20-10-13/h4-5,9,11,13H,2-3,6-8,10H2,1H3
InChIKeyZJUDRJNFCVFAAG-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954588
1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one
CID 125160342
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
(5S)-N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440468
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 86954667
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(2-methylpropyl)pyrazolidin-3-yl]methanone
CID 133108251
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416501
3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440105
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
CID 118766923
(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954520

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
The IUPAC name of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone (CID 84584149) is (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone.
What is the SMILES notation for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
The canonical SMILES for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone is CC1c2cc(F)ccc2CCN1C(=O)C1CCCOC1.
What is the InChIKey of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
The InChIKey is ZJUDRJNFCVFAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-11-15-9-14(17)5-4-12(15)6-7-18(11)16(19)13-3-2-8-20-10-13/h4-5,9,11,13H,2-3,6-8,10H2,1H3.
What are the key properties of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone has a molecular weight of 277.34 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone is sourced from PubChem (CID 84584149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).