methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride

C20H19ClFNO4 — CID 171532692

IUPACmethyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1cc2c(cc1F)-c1cc3c(cc1OC2)C(=O)CC3.Cl
InChIInChI=1S/C20H18FNO4.ClH/c1-25-20(24)17(22)6-11-4-12-9-26-19-8-14-10(2-3-18(14)23)5-15(19)13(12)7-16(11)21;/h4-5,7-8,17H,2-3,6,9,22H2,1H3;1H/t17-;/m0./s1
InChIKeyLIHKDIRPXMXMIS-LMOVPXPDSA-N
MW391.83 g/mol
LogP2.98
Rot. Bonds3

About methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride

methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride (PubChem CID 171532692) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride
PubChem CID171532692
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC Namemethyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1cc2c(cc1F)-c1cc3c(cc1OC2)C(=O)CC3.Cl
InChIInChI=1S/C20H18FNO4.ClH/c1-25-20(24)17(22)6-11-4-12-9-26-19-8-14-10(2-3-18(14)23)5-15(19)13(12)7-16(11)21;/h4-5,7-8,17H,2-3,6,9,22H2,1H3;1H/t17-;/m0./s1
InChIKeyLIHKDIRPXMXMIS-LMOVPXPDSA-N
XLogP2.98
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate
CID 171532697
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate
CID 170883507
methyl (2S)-3-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171048780
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate
CID 118600134
2-amino-3-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117322838
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169
methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
CID 170883293

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride (CID 171532692) is methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1cc2c(cc1F)-c1cc3c(cc1OC2)C(=O)CC3.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride?
The InChIKey is LIHKDIRPXMXMIS-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H18FNO4.ClH/c1-25-20(24)17(22)6-11-4-12-9-26-19-8-14-10(2-3-18(14)23)5-15(19)13(12)7-16(11)21;/h4-5,7-8,17H,2-3,6,9,22H2,1H3;1H/t17-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride?
methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride has a molecular weight of 391.83 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 171532692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).