6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

C16H15FN2O2 — CID 133422358

IUPAC6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cc([N+](=O)[O-])ccc1N1CCc2cc(F)ccc2C1
InChIInChI=1S/C16H15FN2O2/c1-11-8-15(19(20)21)4-5-16(11)18-7-6-12-9-14(17)3-2-13(12)10-18/h2-5,8-9H,6-7,10H2,1H3
InChIKeyLQZMUKMSYWUBHC-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.61
Rot. Bonds2

About 6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133422358) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID133422358
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cc([N+](=O)[O-])ccc1N1CCc2cc(F)ccc2C1
InChIInChI=1S/C16H15FN2O2/c1-11-8-15(19(20)21)4-5-16(11)18-7-6-12-9-14(17)3-2-13(12)10-18/h2-5,8-9H,6-7,10H2,1H3
InChIKeyLQZMUKMSYWUBHC-UHFFFAOYSA-N
XLogP3.61
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422385
6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422284
N,N-diethyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzenesulfonamide
CID 133422525
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
2-(4-fluoro-2-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273591
1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile
CID 170951709
2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 168966938
methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
CID 133422420
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422402
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 133422358) is 6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is Cc1cc([N+](=O)[O-])ccc1N1CCc2cc(F)ccc2C1.
What is the InChIKey of 6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is LQZMUKMSYWUBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-11-8-15(19(20)21)4-5-16(11)18-7-6-12-9-14(17)3-2-13(12)10-18/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 286.31 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133422358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).