tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C28H37FN2O4 — CID 59368795

IUPACtert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(C(=O)OC(C)(C)C)CCC3)cc1F
InChIInChI=1S/C28H37FN2O4/c1-7-34-25(32)15-13-20-12-14-23(17-24(20)29)30(6)18-22-11-10-21-9-8-16-31(26(21)19(22)2)27(33)35-28(3,4)5/h10-12,14,17H,7-9,13,15-16,18H2,1-6H3
InChIKeyMAKXNUXZULJZKB-UHFFFAOYSA-N
MW484.61 g/mol
LogP5.95
Rot. Bonds7

About tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 59368795) has the molecular formula C28H37FN2O4 and a molecular weight of 484.61 g/mol. Its IUPAC name is tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID59368795
Molecular FormulaC28H37FN2O4
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Nametert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(C(=O)OC(C)(C)C)CCC3)cc1F
InChIInChI=1S/C28H37FN2O4/c1-7-34-25(32)15-13-20-12-14-23(17-24(20)29)30(6)18-22-11-10-21-9-8-16-31(26(21)19(22)2)27(33)35-28(3,4)5/h10-12,14,17H,7-9,13,15-16,18H2,1-6H3
InChIKeyMAKXNUXZULJZKB-UHFFFAOYSA-N
XLogP5.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[2-fluoro-4-[methyl-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-8-yl]methyl]amino]phenyl]propanoate
CID 59369052
ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate
CID 59369236
ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
CID 59368627
ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate
CID 59369323
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368605
ethyl 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368853
ethyl 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]-2-fluorophenyl]propanoate
CID 59368709
tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131724037
ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368832
3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal
CID 89063034
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643
ethyl 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoate
CID 59368879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 59368795) is tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(C(=O)OC(C)(C)C)CCC3)cc1F.
What is the InChIKey of tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is MAKXNUXZULJZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O4/c1-7-34-25(32)15-13-20-12-14-23(17-24(20)29)30(6)18-22-11-10-21-9-8-16-31(26(21)19(22)2)27(33)35-28(3,4)5/h10-12,14,17H,7-9,13,15-16,18H2,1-6H3.
What are the key properties of tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 484.61 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 59368795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).