(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone

C18H17FN2O3 — CID 86954695

IUPAC(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCc2ccc(F)cc2C1C
InChIInChI=1S/C18H17FN2O3/c1-11-3-6-15(21(23)24)10-16(11)18(22)20-8-7-13-4-5-14(19)9-17(13)12(20)2/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyOAUSVBSTWNRNDJ-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.80
Rot. Bonds2

About (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone

(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone (PubChem CID 86954695) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone
PubChem CID86954695
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCc2ccc(F)cc2C1C
InChIInChI=1S/C18H17FN2O3/c1-11-3-6-15(21(23)24)10-16(11)18(22)20-8-7-13-4-5-14(19)9-17(13)12(20)2/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyOAUSVBSTWNRNDJ-UHFFFAOYSA-N
XLogP3.80
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone?
The IUPAC name of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone (CID 86954695) is (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone?
The canonical SMILES for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone is Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCc2ccc(F)cc2C1C.
What is the InChIKey of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone?
The InChIKey is OAUSVBSTWNRNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-11-3-6-15(21(23)24)10-16(11)18(22)20-8-7-13-4-5-14(19)9-17(13)12(20)2/h3-6,9-10,12H,7-8H2,1-2H3.
What are the key properties of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone?
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone has a molecular weight of 328.34 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 86954695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).