benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride

C26H25Cl2FN2O3 — CID 175481446

IUPACbenzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
SMILESCl.Cl.NC(COc1ccc2ncc(F)cc2c1C(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H23FN2O3.2ClH/c27-20-14-22-23(29-15-20)11-12-24(31-17-21(28)13-18-7-3-1-4-8-18)25(22)26(30)32-16-19-9-5-2-6-10-19;;/h1-12,14-15,21H,13,16-17,28H2;2*1H
InChIKeyLRKFBOFPBPLJIA-UHFFFAOYSA-N
MW503.40 g/mol
LogP5.52
Rot. Bonds8

About benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride

benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride (PubChem CID 175481446) has the molecular formula C26H25Cl2FN2O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride.

Molecular Properties

Compound Namebenzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
PubChem CID175481446
Molecular FormulaC26H25Cl2FN2O3
Molecular Weight503.40 g/mol
Exact Mass502.12
IUPAC Namebenzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
SMILESCl.Cl.NC(COc1ccc2ncc(F)cc2c1C(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H23FN2O3.2ClH/c27-20-14-22-23(29-15-20)11-12-24(31-17-21(28)13-18-7-3-1-4-8-18)25(22)26(30)32-16-19-9-5-2-6-10-19;;/h1-12,14-15,21H,13,16-17,28H2;2*1H
InChIKeyLRKFBOFPBPLJIA-UHFFFAOYSA-N
XLogP5.52
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride
CID 174173111
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
benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate
CID 171085012
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
CID 165124818
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate
CID 165124975
benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
CID 175481443
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride
CID 177314615
benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
CID 165125146
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride
CID 171085074
7-(2-amino-3-phenylpropoxy)quinoline-8-carboxylic acid
CID 174205346
methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate
CID 175481355

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride?
The IUPAC name of benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride (CID 175481446) is benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride.
What is the SMILES notation for benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride?
The canonical SMILES for benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride is Cl.Cl.NC(COc1ccc2ncc(F)cc2c1C(=O)OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride?
The InChIKey is LRKFBOFPBPLJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3.2ClH/c27-20-14-22-23(29-15-20)11-12-24(31-17-21(28)13-18-7-3-1-4-8-18)25(22)26(30)32-16-19-9-5-2-6-10-19;;/h1-12,14-15,21H,13,16-17,28H2;2*1H.
What are the key properties of benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride?
benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride has a molecular weight of 503.40 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride is sourced from PubChem (CID 175481446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).