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

C24H29FN2O4 — CID 23301606

IUPAC[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate
SMILESCc1cc(OC(=O)OCC(C)C)ccc1CC(N)C(=O)N1CCCc2cccc(F)c21
InChIInChI=1S/C24H29FN2O4/c1-15(2)14-30-24(29)31-19-10-9-18(16(3)12-19)13-21(26)23(28)27-11-5-7-17-6-4-8-20(25)22(17)27/h4,6,8-10,12,15,21H,5,7,11,13-14,26H2,1-3H3
InChIKeyZNAWIFFMFUKQGQ-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.15
Rot. Bonds6

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

[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate (PubChem CID 23301606) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate
PubChem CID23301606
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate
SMILESCc1cc(OC(=O)OCC(C)C)ccc1CC(N)C(=O)N1CCCc2cccc(F)c21
InChIInChI=1S/C24H29FN2O4/c1-15(2)14-30-24(29)31-19-10-9-18(16(3)12-19)13-21(26)23(28)27-11-5-7-17-6-4-8-20(25)22(17)27/h4,6,8-10,12,15,21H,5,7,11,13-14,26H2,1-3H3
InChIKeyZNAWIFFMFUKQGQ-UHFFFAOYSA-N
XLogP4.15
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.15
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-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate?
The IUPAC name of [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate (CID 23301606) is [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate.
What is the SMILES notation for [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate?
The canonical SMILES for [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate is Cc1cc(OC(=O)OCC(C)C)ccc1CC(N)C(=O)N1CCCc2cccc(F)c21.
What is the InChIKey of [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate?
The InChIKey is ZNAWIFFMFUKQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-15(2)14-30-24(29)31-19-10-9-18(16(3)12-19)13-21(26)23(28)27-11-5-7-17-6-4-8-20(25)22(17)27/h4,6,8-10,12,15,21H,5,7,11,13-14,26H2,1-3H3.
What are the key properties of [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate?
[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate has a molecular weight of 428.50 g/mol, XLogP of 4.15, 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] 2-methylpropyl carbonate is sourced from PubChem (CID 23301606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).