1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate

C34H37F2N7O8 — CID 167409630

IUPAC1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c([N+](=O)[O-])c(=O)n(-c2c(C)ncnc2C(C)C)c2nc(-c3c(F)cccc3OC)c(F)cc12
InChIInChI=1S/C34H37F2N7O8/c1-17(2)25-27(18(3)37-16-38-25)42-30-19(14-21(36)26(39-30)24-20(35)10-9-11-23(24)49-7)28(29(31(42)44)43(47)48)41-13-12-40(15-22(41)32(45)50-8)33(46)51-34(4,5)6/h9-11,14,16-17,22H,12-13,15H2,1-8H3/t22-/m1/s1
InChIKeyXTOLVLMFFOEKES-JOCHJYFZSA-N
MW709.71 g/mol
LogP5.07
Rot. Bonds7

About 1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate (PubChem CID 167409630) has the molecular formula C34H37F2N7O8 and a molecular weight of 709.71 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate
PubChem CID167409630
Molecular FormulaC34H37F2N7O8
Molecular Weight709.71 g/mol
Exact Mass709.27
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c([N+](=O)[O-])c(=O)n(-c2c(C)ncnc2C(C)C)c2nc(-c3c(F)cccc3OC)c(F)cc12
InChIInChI=1S/C34H37F2N7O8/c1-17(2)25-27(18(3)37-16-38-25)42-30-19(14-21(36)26(39-30)24-20(35)10-9-11-23(24)49-7)28(29(31(42)44)43(47)48)41-13-12-40(15-22(41)32(45)50-8)33(46)51-34(4,5)6/h9-11,14,16-17,22H,12-13,15H2,1-8H3/t22-/m1/s1
InChIKeyXTOLVLMFFOEKES-JOCHJYFZSA-N
XLogP5.07
TPSA172.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.71
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate (CID 167409630) is 1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c([N+](=O)[O-])c(=O)n(-c2c(C)ncnc2C(C)C)c2nc(-c3c(F)cccc3OC)c(F)cc12.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate?
The InChIKey is XTOLVLMFFOEKES-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H37F2N7O8/c1-17(2)25-27(18(3)37-16-38-25)42-30-19(14-21(36)26(39-30)24-20(35)10-9-11-23(24)49-7)28(29(31(42)44)43(47)48)41-13-12-40(15-22(41)32(45)50-8)33(46)51-34(4,5)6/h9-11,14,16-17,22H,12-13,15H2,1-8H3/t22-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate has a molecular weight of 709.71 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate is sourced from PubChem (CID 167409630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).