tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate

C23H24ClFN4O2 — CID 146235109

IUPACtert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C23H24ClFN4O2/c1-23(2,3)31-22(30)29-12-10-28(11-13-29)21-16-14-17(24)20(27-19(16)8-9-26-21)15-6-4-5-7-18(15)25/h4-9,14H,10-13H2,1-3H3
InChIKeyGDSACHIVCUQYRF-UHFFFAOYSA-N
MW442.92 g/mol
LogP5.15
Rot. Bonds2

About tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (PubChem CID 146235109) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
PubChem CID146235109
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC Nametert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C23H24ClFN4O2/c1-23(2,3)31-22(30)29-12-10-28(11-13-29)21-16-14-17(24)20(27-19(16)8-9-26-21)15-6-4-5-7-18(15)25/h4-9,14H,10-13H2,1-3H3
InChIKeyGDSACHIVCUQYRF-UHFFFAOYSA-N
XLogP5.15
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (CID 146235109) is tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccc3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is GDSACHIVCUQYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-23(2,3)31-22(30)29-12-10-28(11-13-29)21-16-14-17(24)20(27-19(16)8-9-26-21)15-6-4-5-7-18(15)25/h4-9,14H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 442.92 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146235109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).