6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride

C19H19Cl2FN2O3 — CID 174173111

IUPAC6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride
SMILESCl.Cl.N[C@H](COc1ccc2ncc(F)cc2c1C(=O)O)Cc1ccccc1
InChIInChI=1S/C19H17FN2O3.2ClH/c20-13-9-15-16(22-10-13)6-7-17(18(15)19(23)24)25-11-14(21)8-12-4-2-1-3-5-12;;/h1-7,9-10,14H,8,11,21H2,(H,23,24);2*1H/t14-;;/m0../s1
InChIKeyJGFJNZSOGRUHGY-UTLKBRERSA-N
MW413.28 g/mol
LogP3.86
Rot. Bonds6

About 6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride

6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride (PubChem CID 174173111) has the molecular formula C19H19Cl2FN2O3 and a molecular weight of 413.28 g/mol. Its IUPAC name is 6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride
PubChem CID174173111
Molecular FormulaC19H19Cl2FN2O3
Molecular Weight413.28 g/mol
Exact Mass412.08
IUPAC Name6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride
SMILESCl.Cl.N[C@H](COc1ccc2ncc(F)cc2c1C(=O)O)Cc1ccccc1
InChIInChI=1S/C19H17FN2O3.2ClH/c20-13-9-15-16(22-10-13)6-7-17(18(15)19(23)24)25-11-14(21)8-12-4-2-1-3-5-12;;/h1-7,9-10,14H,8,11,21H2,(H,23,24);2*1H/t14-;;/m0../s1
InChIKeyJGFJNZSOGRUHGY-UTLKBRERSA-N
XLogP3.86
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 175481446
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 171085085
benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate
CID 171085021
7-(2-amino-3-phenylpropoxy)quinoline-8-carboxylic acid
CID 174205346
5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid
CID 175774251
6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid
CID 174203993
3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid
CID 174173041
benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate
CID 171085012
(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
CID 174173069
methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate
CID 175481355
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate
CID 165124975
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
CID 165124818

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride?
The IUPAC name of 6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride (CID 174173111) is 6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride.
What is the SMILES notation for 6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride?
The canonical SMILES for 6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride is Cl.Cl.N[C@H](COc1ccc2ncc(F)cc2c1C(=O)O)Cc1ccccc1.
What is the InChIKey of 6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride?
The InChIKey is JGFJNZSOGRUHGY-UTLKBRERSA-N. The full InChI is InChI=1S/C19H17FN2O3.2ClH/c20-13-9-15-16(22-10-13)6-7-17(18(15)19(23)24)25-11-14(21)8-12-4-2-1-3-5-12;;/h1-7,9-10,14H,8,11,21H2,(H,23,24);2*1H/t14-;;/m0../s1.
What are the key properties of 6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride?
6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride has a molecular weight of 413.28 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride is sourced from PubChem (CID 174173111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).