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

C37H43ClFN7O8 — CID 167409796

About 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate (PubChem CID 167409796) has the molecular formula C37H43ClFN7O8 and a molecular weight of 768.24 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
• PubChem CID: 167409796
• Molecular Formula: C37H43ClFN7O8
• Molecular Weight: 768.24 g/mol
• Exact Mass: 767.28
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
• SMILES: 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(Cl)cc12
• InChI: InChI=1S/C37H43ClFN7O8/c1-18(2)27-31(28(19(3)4)41-17-40-27)45-33-21(14-22(38)29(42-33)26-23(39)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
• InChIKey: FKFHQEIVWPNCAV-HYBUGGRVSA-N
• XLogP: 6.79
• TPSA: 172.12 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.24
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate (CID 167409796) is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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(Cl)cc12.

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

The InChIKey is FKFHQEIVWPNCAV-HYBUGGRVSA-N. The full InChI is InChI=1S/C37H43ClFN7O8/c1-18(2)27-31(28(19(3)4)41-17-40-27)45-33-21(14-22(38)29(42-33)26-23(39)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-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate has a molecular weight of 768.24 g/mol, XLogP of 6.79, 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-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 167409796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).