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

C23H25FN2O4 — CID 54462764

IUPAC[4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1ccc(C[C@@H](N)C(=O)N2CCCc3cccc(F)c32)c(C)c1
InChIInChI=1S/C23H25FN2O4/c1-3-12-29-23(28)30-18-10-9-17(15(2)13-18)14-20(25)22(27)26-11-5-7-16-6-4-8-19(24)21(16)26/h3-4,6,8-10,13,20H,1,5,7,11-12,14,25H2,2H3/t20-/m1/s1
InChIKeyXCTDKNYYWRVLLH-HXUWFJFHSA-N
MW412.46 g/mol
LogP3.68
Rot. Bonds6

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

[4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate (PubChem CID 54462764) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate
PubChem CID54462764
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name[4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1ccc(C[C@@H](N)C(=O)N2CCCc3cccc(F)c32)c(C)c1
InChIInChI=1S/C23H25FN2O4/c1-3-12-29-23(28)30-18-10-9-17(15(2)13-18)14-20(25)22(27)26-11-5-7-16-6-4-8-19(24)21(16)26/h3-4,6,8-10,13,20H,1,5,7,11-12,14,25H2,2H3/t20-/m1/s1
InChIKeyXCTDKNYYWRVLLH-HXUWFJFHSA-N
XLogP3.68
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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] prop-2-enyl carbonate?
The IUPAC name of [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate (CID 54462764) is [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl 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] prop-2-enyl carbonate?
The canonical SMILES for [4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate is C=CCOC(=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] prop-2-enyl carbonate?
The InChIKey is XCTDKNYYWRVLLH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-3-12-29-23(28)30-18-10-9-17(15(2)13-18)14-20(25)22(27)26-11-5-7-16-6-4-8-19(24)21(16)26/h3-4,6,8-10,13,20H,1,5,7,11-12,14,25H2,2H3/t20-/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] prop-2-enyl carbonate?
[4-[(2R)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate has a molecular weight of 412.46 g/mol, XLogP of 3.68, 6 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] prop-2-enyl carbonate is sourced from PubChem (CID 54462764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).