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

C36H39ClF2N6O8 — CID 166055712

IUPAC1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1c([N+](=O)[O-])c(=O)n(-c2c(C)ncnc2C(C)C)c2c(F)c(-c3c(F)cccc3OC)c(Cl)cc12
InChIInChI=1S/C36H39ClF2N6O8/c1-17(2)28-29(19(4)40-16-41-28)44-30-20(13-21(37)25(27(30)39)26-22(38)11-10-12-24(26)51-8)31(32(33(44)46)45(49)50)43-14-18(3)42(15-23(43)34(47)52-9)35(48)53-36(5,6)7/h10-13,16-18,23H,14-15H2,1-9H3/t18-,23-/m1/s1
InChIKeyHNBOROKBMBMTFF-WZONZLPQSA-N
MW757.19 g/mol
LogP6.72
Rot. Bonds7

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

1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate (PubChem CID 166055712) has the molecular formula C36H39ClF2N6O8 and a molecular weight of 757.19 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
PubChem CID166055712
Molecular FormulaC36H39ClF2N6O8
Molecular Weight757.19 g/mol
Exact Mass756.25
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1c([N+](=O)[O-])c(=O)n(-c2c(C)ncnc2C(C)C)c2c(F)c(-c3c(F)cccc3OC)c(Cl)cc12
InChIInChI=1S/C36H39ClF2N6O8/c1-17(2)28-29(19(4)40-16-41-28)44-30-20(13-21(37)25(27(30)39)26-22(38)11-10-12-24(26)51-8)31(32(33(44)46)45(49)50)43-14-18(3)42(15-23(43)34(47)52-9)35(48)53-36(5,6)7/h10-13,16-18,23H,14-15H2,1-9H3/t18-,23-/m1/s1
InChIKeyHNBOROKBMBMTFF-WZONZLPQSA-N
XLogP6.72
TPSA159.23 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.19
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate (CID 166055712) is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1c([N+](=O)[O-])c(=O)n(-c2c(C)ncnc2C(C)C)c2c(F)c(-c3c(F)cccc3OC)c(Cl)cc12.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The InChIKey is HNBOROKBMBMTFF-WZONZLPQSA-N. The full InChI is InChI=1S/C36H39ClF2N6O8/c1-17(2)28-29(19(4)40-16-41-28)44-30-20(13-21(37)25(27(30)39)26-22(38)11-10-12-24(26)51-8)31(32(33(44)46)45(49)50)43-14-18(3)42(15-23(43)34(47)52-9)35(48)53-36(5,6)7/h10-13,16-18,23H,14-15H2,1-9H3/t18-,23-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate has a molecular weight of 757.19 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 166055712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).