tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate

C28H34ClFN4O3 — CID 146235274

IUPACtert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)Cn1c(=O)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C28H34ClFN4O3/c1-27(2,3)17-34-23(35)16-22(32-11-13-33(14-12-32)26(36)37-28(4,5)6)19-15-20(29)24(31-25(19)34)18-9-7-8-10-21(18)30/h7-10,15-16H,11-14,17H2,1-6H3
InChIKeyZZISORCBJOBSNT-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.96
Rot. Bonds3

About tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate (PubChem CID 146235274) has the molecular formula C28H34ClFN4O3 and a molecular weight of 529.06 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
PubChem CID146235274
Molecular FormulaC28H34ClFN4O3
Molecular Weight529.06 g/mol
Exact Mass528.23
IUPAC Nametert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)Cn1c(=O)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C28H34ClFN4O3/c1-27(2,3)17-34-23(35)16-22(32-11-13-33(14-12-32)26(36)37-28(4,5)6)19-15-20(29)24(31-25(19)34)18-9-7-8-10-21(18)30/h7-10,15-16H,11-14,17H2,1-6H3
InChIKeyZZISORCBJOBSNT-UHFFFAOYSA-N
XLogP5.96
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146235206
6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one
CID 146235270
tert-butyl (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 153292984
3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
CID 146235243
tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
CID 153292298
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506
2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164515233
tert-butyl 3-[[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 146235933
tert-butyl (3S)-4-[6-chloro-1-(2-cyano-6-propan-2-ylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254522
tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate
CID 69027828
tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155344994
tert-butyl 8-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164523583

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate (CID 146235274) is tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate is CC(C)(C)Cn1c(=O)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZZISORCBJOBSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN4O3/c1-27(2,3)17-34-23(35)16-22(32-11-13-33(14-12-32)26(36)37-28(4,5)6)19-15-20(29)24(31-25(19)34)18-9-7-8-10-21(18)30/h7-10,15-16H,11-14,17H2,1-6H3.
What are the key properties of tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 529.06 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146235274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).