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

C36H37F2N7O8 — CID 167409777

IUPAC1-O-tert-butyl 3-O-methyl (3R)-4-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-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(C3CC3)ncnc2C2CC2)c2nc(-c3c(F)cccc3OC)c(F)cc12
InChIInChI=1S/C36H37F2N7O8/c1-36(2,3)53-35(48)42-13-14-43(23(16-42)34(47)52-5)29-20-15-22(38)28(25-21(37)7-6-8-24(25)51-4)41-32(20)44(33(46)31(29)45(49)50)30-26(18-9-10-18)39-17-40-27(30)19-11-12-19/h6-8,15,17-19,23H,9-14,16H2,1-5H3/t23-/m1/s1
InChIKeyZHHDKFWFAYJZQW-HSZRJFAPSA-N
MW733.73 g/mol
LogP5.39
Rot. Bonds8

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

1-O-tert-butyl 3-O-methyl (3R)-4-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate (PubChem CID 167409777) has the molecular formula C36H37F2N7O8 and a molecular weight of 733.73 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-4-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-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-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate
PubChem CID167409777
Molecular FormulaC36H37F2N7O8
Molecular Weight733.73 g/mol
Exact Mass733.27
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-4-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-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(C3CC3)ncnc2C2CC2)c2nc(-c3c(F)cccc3OC)c(F)cc12
InChIInChI=1S/C36H37F2N7O8/c1-36(2,3)53-35(48)42-13-14-43(23(16-42)34(47)52-5)29-20-15-22(38)28(25-21(37)7-6-8-24(25)51-4)41-32(20)44(33(46)31(29)45(49)50)30-26(18-9-10-18)39-17-40-27(30)19-11-12-19/h6-8,15,17-19,23H,9-14,16H2,1-5H3/t23-/m1/s1
InChIKeyZHHDKFWFAYJZQW-HSZRJFAPSA-N
XLogP5.39
TPSA172.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.73
LogP ≤ 55.39
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-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-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-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate (CID 167409777) is 1-O-tert-butyl 3-O-methyl (3R)-4-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-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-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-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-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-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(C3CC3)ncnc2C2CC2)c2nc(-c3c(F)cccc3OC)c(F)cc12.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R)-4-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate?
The InChIKey is ZHHDKFWFAYJZQW-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H37F2N7O8/c1-36(2,3)53-35(48)42-13-14-43(23(16-42)34(47)52-5)29-20-15-22(38)28(25-21(37)7-6-8-24(25)51-4)41-32(20)44(33(46)31(29)45(49)50)30-26(18-9-10-18)39-17-40-27(30)19-11-12-19/h6-8,15,17-19,23H,9-14,16H2,1-5H3/t23-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-4-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-4-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate has a molecular weight of 733.73 g/mol, XLogP of 5.39, 8 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-[1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate is sourced from PubChem (CID 167409777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).