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

C22H25FN2O4 — CID 23301633

IUPAC[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(CC(N)C(=O)N2CCCc3cccc(F)c32)c(C)c1
InChIInChI=1S/C22H25FN2O4/c1-3-28-22(27)29-17-10-9-16(14(2)12-17)13-19(24)21(26)25-11-5-7-15-6-4-8-18(23)20(15)25/h4,6,8-10,12,19H,3,5,7,11,13,24H2,1-2H3
InChIKeyMFWCTSLCPFYKTB-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.52
Rot. Bonds5

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

[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] ethyl carbonate (PubChem CID 23301633) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] ethyl carbonate
PubChem CID23301633
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(CC(N)C(=O)N2CCCc3cccc(F)c32)c(C)c1
InChIInChI=1S/C22H25FN2O4/c1-3-28-22(27)29-17-10-9-16(14(2)12-17)13-19(24)21(26)25-11-5-7-15-6-4-8-18(23)20(15)25/h4,6,8-10,12,19H,3,5,7,11,13,24H2,1-2H3
InChIKeyMFWCTSLCPFYKTB-UHFFFAOYSA-N
XLogP3.52
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid
CID 140774123
(1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774249
2-[[2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-methylamino]acetic acid
CID 140941226
tert-butyl (3S)-3-({(2S)-1-[(4-methoxyphenyl)amino]-1-oxopropan-2-yl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 17577956
(S)-tert-Butyl 7-(2-(hydroxyamino)-2-oxoethoxy)-3-(o-tolylcarbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 46228453
(S)-tert-Butyl 3-(4-fluorophenylcarbamoyl)-7-(2-(hydroxyamino)-2-oxoethoxy)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 46228503
N-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}-3-(4-methoxyphenyl)propanamide
CID 42267166
N-(4-fluorophenyl)-1-[3-(3-methoxyphenyl)propanoyl]-3-piperidinamine
CID 45235323
[4-[(2R)-2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-chlorophenyl] 2-methylpropyl carbonate
CID 53790322
N-[(3-Methoxyphenyl)methyl]-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-YL)acetamide
CID 22548647
O-methyl-N-[2-(1-piperidinylmethyl)phenyl]-L-tyrosinamide dihydrochloride
CID 131948170
[4-[(2S)-2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] 2-methylpropyl carbonate
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] ethyl carbonate?
The IUPAC name of [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] ethyl carbonate (CID 23301633) is [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] ethyl carbonate.
What is the SMILES notation for [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] ethyl carbonate?
The canonical SMILES for [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] ethyl carbonate is 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] ethyl carbonate?
The InChIKey is MFWCTSLCPFYKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-3-28-22(27)29-17-10-9-16(14(2)12-17)13-19(24)21(26)25-11-5-7-15-6-4-8-18(23)20(15)25/h4,6,8-10,12,19H,3,5,7,11,13,24H2,1-2H3.
What are the key properties of [4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] ethyl carbonate?
[4-[2-amino-3-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylphenyl] ethyl carbonate has a molecular weight of 400.45 g/mol, XLogP of 3.52, 5 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] ethyl carbonate is sourced from PubChem (CID 23301633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).