[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C30H28FN3O3 — CID 23972226

IUPAC[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCC(OC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H28FN3O3/c1-2-27(29(35)32-22-14-12-21(31)13-15-22)37-30(36)28-23-10-6-7-11-25(23)33-26-16-17-34(19-24(26)28)18-20-8-4-3-5-9-20/h3-15,27H,2,16-19H2,1H3,(H,32,35)
InChIKeyZSGHMIHENIHHHD-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.51
Rot. Bonds7

About [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23972226) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23972226
Molecular FormulaC30H28FN3O3
Molecular Weight497.57 g/mol
Exact Mass497.21
IUPAC Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCC(OC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H28FN3O3/c1-2-27(29(35)32-22-14-12-21(31)13-15-22)37-30(36)28-23-10-6-7-11-25(23)33-26-16-17-34(19-24(26)28)18-20-8-4-3-5-9-20/h3-15,27H,2,16-19H2,1H3,(H,32,35)
InChIKeyZSGHMIHENIHHHD-UHFFFAOYSA-N
XLogP5.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23972316
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999709
[1-(2,4-dimethylanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860466
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23774140
diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23774294
[1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23972216
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25038496
[1-(2-methylanilino)-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860465
[1-(2-bromoanilino)-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23803265
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773839
[1-[(2-methylquinolin-4-yl)amino]-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23745089
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23888311

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23972226) is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CCC(OC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is ZSGHMIHENIHHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-2-27(29(35)32-22-14-12-21(31)13-15-22)37-30(36)28-23-10-6-7-11-25(23)33-26-16-17-34(19-24(26)28)18-20-8-4-3-5-9-20/h3-15,27H,2,16-19H2,1H3,(H,32,35).
What are the key properties of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23972226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).