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

C37H43F2N7O8 — CID 167409652

IUPAC1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-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(C)C)ncnc2C(C)C)c2nc(-c3c(F)cccc3OC)c(F)cc12
InChIInChI=1S/C37H43F2N7O8/c1-18(2)27-31(28(19(3)4)41-17-40-27)45-33-21(14-23(39)29(42-33)26-22(38)12-11-13-25(26)52-9)30(32(34(45)47)46(50)51)44-15-20(5)43(16-24(44)35(48)53-10)36(49)54-37(6,7)8/h11-14,17-20,24H,15-16H2,1-10H3/t20-,24-/m1/s1
InChIKeyYINDJYYMKNBVNU-HYBUGGRVSA-N
MW751.79 g/mol
LogP6.27
Rot. Bonds8

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

1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate (PubChem CID 167409652) has the molecular formula C37H43F2N7O8 and a molecular weight of 751.79 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
PubChem CID167409652
Molecular FormulaC37H43F2N7O8
Molecular Weight751.79 g/mol
Exact Mass751.31
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-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(C)C)ncnc2C(C)C)c2nc(-c3c(F)cccc3OC)c(F)cc12
InChIInChI=1S/C37H43F2N7O8/c1-18(2)27-31(28(19(3)4)41-17-40-27)45-33-21(14-23(39)29(42-33)26-22(38)12-11-13-25(26)52-9)30(32(34(45)47)46(50)51)44-15-20(5)43(16-24(44)35(48)53-10)36(49)54-37(6,7)8/h11-14,17-20,24H,15-16H2,1-10H3/t20-,24-/m1/s1
InChIKeyYINDJYYMKNBVNU-HYBUGGRVSA-N
XLogP6.27
TPSA172.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.79
LogP ≤ 56.27
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,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate (CID 167409652) is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-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(C)C)ncnc2C(C)C)c2nc(-c3c(F)cccc3OC)c(F)cc12.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The InChIKey is YINDJYYMKNBVNU-HYBUGGRVSA-N. The full InChI is InChI=1S/C37H43F2N7O8/c1-18(2)27-31(28(19(3)4)41-17-40-27)45-33-21(14-23(39)29(42-33)26-22(38)12-11-13-25(26)52-9)30(32(34(45)47)46(50)51)44-15-20(5)43(16-24(44)35(48)53-10)36(49)54-37(6,7)8/h11-14,17-20,24H,15-16H2,1-10H3/t20-,24-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate has a molecular weight of 751.79 g/mol, XLogP of 6.27, 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,6R)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 167409652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).