7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline

C18H19FN2O3 — CID 86959240

IUPAC7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCC1c2cc(F)ccc2CCN1CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19FN2O3/c1-13-16-12-15(19)7-6-14(16)8-9-20(13)10-11-24-18-5-3-2-4-17(18)21(22)23/h2-7,12-13H,8-11H2,1H3
InChIKeyCWAVXIPIGJPOEU-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.73
Rot. Bonds5

About 7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline

7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 86959240) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID86959240
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCC1c2cc(F)ccc2CCN1CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19FN2O3/c1-13-16-12-15(19)7-6-14(16)8-9-20(13)10-11-24-18-5-3-2-4-17(18)21(22)23/h2-7,12-13H,8-11H2,1H3
InChIKeyCWAVXIPIGJPOEU-UHFFFAOYSA-N
XLogP3.73
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 53390918
6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 53391190
3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 124751477
7-fluoro-1-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 86959190
2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine
CID 86953318
1-[2-(4-fluoro-2-nitrophenoxy)ethyl]piperazine
CID 62368022
N-methyl-1-[2-(2-nitrophenoxy)ethyl]piperidin-3-amine
CID 119918903
4-fluoro-2-[2-(2-methylphenoxy)ethoxy]-1-nitrobenzene
CID 112787536
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 60501236
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline (CID 86959240) is 7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline is CC1c2cc(F)ccc2CCN1CCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is CWAVXIPIGJPOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-13-16-12-15(19)7-6-14(16)8-9-20(13)10-11-24-18-5-3-2-4-17(18)21(22)23/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline?
7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 330.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 86959240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).