7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline

C18H19FN2O3 — CID 86868121

IUPAC7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc2c(c1)CN(Cc1cc(F)ccc1[N+](=O)[O-])CC2
InChIInChI=1S/C18H19FN2O3/c1-2-24-17-5-3-13-7-8-20(11-14(13)10-17)12-15-9-16(19)4-6-18(15)21(22)23/h3-6,9-10H,2,7-8,11-12H2,1H3
InChIKeyRALMAUVYJOHNEW-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.69
Rot. Bonds5

About 7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline

7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 86868121) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID86868121
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc2c(c1)CN(Cc1cc(F)ccc1[N+](=O)[O-])CC2
InChIInChI=1S/C18H19FN2O3/c1-2-24-17-5-3-13-7-8-20(11-14(13)10-17)12-15-9-16(19)4-6-18(15)21(22)23/h3-6,9-10H,2,7-8,11-12H2,1H3
InChIKeyRALMAUVYJOHNEW-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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

1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
2-(4-fluoro-2-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273591
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
CID 60981571
2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 86868141
5-[(5-fluoro-2-nitrophenyl)methyl]-1-methyl-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 86895699
[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909297
(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975768
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906828
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
6-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029133
2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279784
2-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648409

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 86868121) is 7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline is CCOc1ccc2c(c1)CN(Cc1cc(F)ccc1[N+](=O)[O-])CC2.
What is the InChIKey of 7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is RALMAUVYJOHNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-2-24-17-5-3-13-7-8-20(11-14(13)10-17)12-15-9-16(19)4-6-18(15)21(22)23/h3-6,9-10H,2,7-8,11-12H2,1H3.
What are the key properties of 7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 330.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-[(5-fluoro-2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 86868121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).