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

C23H25FN2O4 — CID 23301665

IUPAC[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1ccc(CC(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
InChIKeyXCTDKNYYWRVLLH-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.68
Rot. Bonds6

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

[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate (PubChem CID 23301665) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is [4-[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-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate
PubChem CID23301665
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1ccc(CC(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
InChIKeyXCTDKNYYWRVLLH-UHFFFAOYSA-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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Related Compounds

CID 140774123
CID 140774123
CID 140774249
CID 140774249
CID 140941226
CID 140941226
CID 17577956
CID 17577956
CID 46228453
CID 46228453
CID 46228503
CID 46228503
CID 42267166
CID 42267166
CID 45235323
CID 45235323
CID 53790322
CID 53790322
CID 22548647
CID 22548647
CID 131948170
CID 131948170
CID 21970782
CID 21970782

Frequently Asked Questions

What is the IUPAC name of [4-[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-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate (CID 23301665) is [4-[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-[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-[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(CC(N)C(=O)N2CCCc3cccc(F)c32)c(C)c1.
What is the InChIKey of [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate?
The InChIKey is XCTDKNYYWRVLLH-UHFFFAOYSA-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.
What are the key properties of [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] prop-2-enyl carbonate?
[4-[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-[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 23301665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).