[4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate

C21H23FN2O4 — CID 54489608

IUPAC[4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C[C@@H](N)C(=O)N2CCCc3cccc(F)c32)c(C)c1
InChIInChI=1S/C21H23FN2O4/c1-13-11-16(28-21(26)27-2)9-8-15(13)12-18(23)20(25)24-10-4-6-14-5-3-7-17(22)19(14)24/h3,5,7-9,11,18H,4,6,10,12,23H2,1-2H3/t18-/m1/s1
InChIKeyXUUGERHYTLPSCI-GOSISDBHSA-N
MW386.42 g/mol
LogP3.13
Rot. Bonds4

About [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate

[4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate (PubChem CID 54489608) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate
PubChem CID54489608
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name[4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C[C@@H](N)C(=O)N2CCCc3cccc(F)c32)c(C)c1
InChIInChI=1S/C21H23FN2O4/c1-13-11-16(28-21(26)27-2)9-8-15(13)12-18(23)20(25)24-10-4-6-14-5-3-7-17(22)19(14)24/h3,5,7-9,11,18H,4,6,10,12,23H2,1-2H3/t18-/m1/s1
InChIKeyXUUGERHYTLPSCI-GOSISDBHSA-N
XLogP3.13
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate?
The IUPAC name of [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate (CID 54489608) is [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate.
What is the SMILES notation for [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate?
The canonical SMILES for [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate is COC(=O)Oc1ccc(C[C@@H](N)C(=O)N2CCCc3cccc(F)c32)c(C)c1.
What is the InChIKey of [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate?
The InChIKey is XUUGERHYTLPSCI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-13-11-16(28-21(26)27-2)9-8-15(13)12-18(23)20(25)24-10-4-6-14-5-3-7-17(22)19(14)24/h3,5,7-9,11,18H,4,6,10,12,23H2,1-2H3/t18-/m1/s1.
What are the key properties of [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate?
[4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate has a molecular weight of 386.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] methyl carbonate is sourced from PubChem (CID 54489608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).