3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C18H21FN2O — CID 86959280

IUPAC3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCC1c2cc(F)ccc2CCN1Cc1noc2c1CCCC2
InChIInChI=1S/C18H21FN2O/c1-12-16-10-14(19)7-6-13(16)8-9-21(12)11-17-15-4-2-3-5-18(15)22-20-17/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeyOSMDKUCHMSGZIL-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.81
Rot. Bonds2

About 3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86959280) has the molecular formula C18H21FN2O and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86959280
Molecular FormulaC18H21FN2O
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCC1c2cc(F)ccc2CCN1Cc1noc2c1CCCC2
InChIInChI=1S/C18H21FN2O/c1-12-16-10-14(19)7-6-13(16)8-9-21(12)11-17-15-4-2-3-5-18(15)22-20-17/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeyOSMDKUCHMSGZIL-UHFFFAOYSA-N
XLogP3.81
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole with MolForge

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Related Compounds

5-cyclopropyl-3-[[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2-oxazole
CID 124756545
5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 86959237
7-fluoro-1-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 86959190
2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 86959144
7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 135111864
(1R)-2-[(2-ethylpyrimidin-4-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline
CID 124750999
2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 91838424
2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole
CID 86959173
3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86902013
3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126891822
2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide
CID 86960313
3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole
CID 122270425

Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86959280) is 3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is CC1c2cc(F)ccc2CCN1Cc1noc2c1CCCC2.
What is the InChIKey of 3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is OSMDKUCHMSGZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O/c1-12-16-10-14(19)7-6-13(16)8-9-21(12)11-17-15-4-2-3-5-18(15)22-20-17/h6-7,10,12H,2-5,8-9,11H2,1H3.
What are the key properties of 3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 300.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86959280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).