tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C24H29FN2O3 — CID 159885373

IUPACtert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nc(C(C)(C)C(=O)Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C24H29FN2O3/c1-23(2,3)30-22(29)27-14-6-7-18-19(27)12-13-20(26-18)24(4,5)21(28)15-16-8-10-17(25)11-9-16/h8-13H,6-7,14-15H2,1-5H3
InChIKeySAIJWHMKKPPKIN-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 159885373) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID159885373
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Nametert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nc(C(C)(C)C(=O)Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C24H29FN2O3/c1-23(2,3)30-22(29)27-14-6-7-18-19(27)12-13-20(26-18)24(4,5)21(28)15-16-8-10-17(25)11-9-16/h8-13H,6-7,14-15H2,1-5H3
InChIKeySAIJWHMKKPPKIN-UHFFFAOYSA-N
XLogP5.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 159885373) is tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2nc(C(C)(C)C(=O)Cc3ccc(F)cc3)ccc21.
What is the InChIKey of tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is SAIJWHMKKPPKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-23(2,3)30-22(29)27-14-6-7-18-19(27)12-13-20(26-18)24(4,5)21(28)15-16-8-10-17(25)11-9-16/h8-13H,6-7,14-15H2,1-5H3.
What are the key properties of tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 159885373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).