(2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide

C36H33F2I6N4O3- — CID 159126835

IUPAC(2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide
SMILESCc1cccc(CN)c1F.Cc1cccc(CNC(=O)c2ccc3ncccc3c2)c1F.I.II.I[I-]I.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C18H15FN2O.C10H7NO2.C8H10FN.I3.I2.HI/c1-12-4-2-5-15(17(12)19)11-21-18(22)14-7-8-16-13(10-14)6-3-9-20-16;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;1-6-3-2-4-7(5-10)8(6)9;1-3-2;1-2;/h2-10H,11H2,1H3,(H,21,22);1-6H,(H,12,13);2-4H,5,10H2,1H3;;;1H/q;;;-1;;
InChIKeyNLRIIBGEVUHPGE-UHFFFAOYSA-N
MW1369.10 g/mol
LogP8.30
Rot. Bonds5

About (2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide

(2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide (PubChem CID 159126835) has the molecular formula C36H33F2I6N4O3- and a molecular weight of 1369.10 g/mol. Its IUPAC name is (2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide.

Molecular Properties

Compound Name(2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide
PubChem CID159126835
Molecular FormulaC36H33F2I6N4O3-
Molecular Weight1369.10 g/mol
Exact Mass1368.68
IUPAC Name(2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide
SMILESCc1cccc(CN)c1F.Cc1cccc(CNC(=O)c2ccc3ncccc3c2)c1F.I.II.I[I-]I.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C18H15FN2O.C10H7NO2.C8H10FN.I3.I2.HI/c1-12-4-2-5-15(17(12)19)11-21-18(22)14-7-8-16-13(10-14)6-3-9-20-16;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;1-6-3-2-4-7(5-10)8(6)9;1-3-2;1-2;/h2-10H,11H2,1H3,(H,21,22);1-6H,(H,12,13);2-4H,5,10H2,1H3;;;1H/q;;;-1;;
InChIKeyNLRIIBGEVUHPGE-UHFFFAOYSA-N
XLogP8.30
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001369.10
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Pf-05105679
CID 60195662
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
5-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzylamino)-1-naphthoic acid
CID 25225010
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 56659569
4-fluoro-3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288012
3-[[[(1R)-1-(4-fluorophenyl)propyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288164
3,5-Dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid
CID 118174952
US10189788, Example 34
CID 118948479
US10189788, Example 61
CID 130405404
Methyl 4-({[2-(pyridin-4-yl)quinolin-4-yl]carbonyl}amino)benzoate
CID 2327757
4-[4-(2-Pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid
CID 73345794

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide?
The IUPAC name of (2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide (CID 159126835) is (2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide.
What is the SMILES notation for (2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide?
The canonical SMILES for (2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide is Cc1cccc(CN)c1F.Cc1cccc(CNC(=O)c2ccc3ncccc3c2)c1F.I.II.I[I-]I.O=C(O)c1ccc2ncccc2c1.
What is the InChIKey of (2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide?
The InChIKey is NLRIIBGEVUHPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O.C10H7NO2.C8H10FN.I3.I2.HI/c1-12-4-2-5-15(17(12)19)11-21-18(22)14-7-8-16-13(10-14)6-3-9-20-16;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;1-6-3-2-4-7(5-10)8(6)9;1-3-2;1-2;/h2-10H,11H2,1H3,(H,21,22);1-6H,(H,12,13);2-4H,5,10H2,1H3;;;1H/q;;;-1;;.
What are the key properties of (2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide?
(2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide has a molecular weight of 1369.10 g/mol, XLogP of 8.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide is sourced from PubChem (CID 159126835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).