methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate

C17H15FN2O4 — CID 133422285

IUPACmethyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCc3cc(F)ccc3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O4/c1-24-17(21)15-9-14(4-5-16(15)20(22)23)19-7-6-11-8-13(18)3-2-12(11)10-19/h2-5,8-9H,6-7,10H2,1H3
InChIKeySOMGXDXBNBSKBZ-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.08
Rot. Bonds3

About methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate

methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate (PubChem CID 133422285) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
PubChem CID133422285
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Namemethyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCc3cc(F)ccc3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O4/c1-24-17(21)15-9-14(4-5-16(15)20(22)23)19-7-6-11-8-13(18)3-2-12(11)10-19/h2-5,8-9H,6-7,10H2,1H3
InChIKeySOMGXDXBNBSKBZ-UHFFFAOYSA-N
XLogP3.08
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422284
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
CID 133422420
dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate
CID 59806885
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate
CID 56788013
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
CID 25349495
methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate
CID 133435607
methyl 6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyridine-3-carboxylate
CID 133421468
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate
CID 133428265

Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate?
The IUPAC name of methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate (CID 133422285) is methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate?
The canonical SMILES for methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate is COC(=O)c1cc(N2CCc3cc(F)ccc3C2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate?
The InChIKey is SOMGXDXBNBSKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4/c1-24-17(21)15-9-14(4-5-16(15)20(22)23)19-7-6-11-8-13(18)3-2-12(11)10-19/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate?
methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate has a molecular weight of 330.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate is sourced from PubChem (CID 133422285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).