(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-dicarboxylic acid

C32H33ClFN7O8 — CID 175187746

About (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-dicarboxylic acid

(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-dicarboxylic acid (PubChem CID 175187746) has the molecular formula C32H33ClFN7O8 and a molecular weight of 698.11 g/mol. Its IUPAC name is (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-dicarboxylic acid.

Molecular Properties

• Compound Name: (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-dicarboxylic acid
• PubChem CID: 175187746
• Molecular Formula: C32H33ClFN7O8
• Molecular Weight: 698.11 g/mol
• Exact Mass: 697.21
• IUPAC Name: (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-dicarboxylic acid
• SMILES: COc1cccc(F)c1-c1nc2c(cc1Cl)c(N1C[C@@H](C)N(C(=O)O)C[C@@H]1C(=O)O)c([N+](=O)[O-])c(=O)n2-c1c(C(C)C)ncnc1C(C)C
• InChI: InChI=1S/C32H33ClFN7O8/c1-14(2)23-27(24(15(3)4)36-13-35-23)40-29-17(10-18(33)25(37-29)22-19(34)8-7-9-21(22)49-6)26(28(30(40)42)41(47)48)39-11-16(5)38(32(45)46)12-20(39)31(43)44/h7-10,13-16,20H,11-12H2,1-6H3,(H,43,44)(H,45,46)/t16-,20-/m1/s1
• InChIKey: XCSZGTYNRVLZKI-OXQOHEQNSA-N
• XLogP: 5.44
• TPSA: 194.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.11
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (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-dicarboxylic acid?

The IUPAC name of (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-dicarboxylic acid (CID 175187746) is (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-dicarboxylic acid.

What is the SMILES notation for (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-dicarboxylic acid?

The canonical SMILES for (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-dicarboxylic acid is COc1cccc(F)c1-c1nc2c(cc1Cl)c(N1C[C@@H](C)N(C(=O)O)C[C@@H]1C(=O)O)c([N+](=O)[O-])c(=O)n2-c1c(C(C)C)ncnc1C(C)C.

What is the InChIKey of (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-dicarboxylic acid?

The InChIKey is XCSZGTYNRVLZKI-OXQOHEQNSA-N. The full InChI is InChI=1S/C32H33ClFN7O8/c1-14(2)23-27(24(15(3)4)36-13-35-23)40-29-17(10-18(33)25(37-29)22-19(34)8-7-9-21(22)49-6)26(28(30(40)42)41(47)48)39-11-16(5)38(32(45)46)12-20(39)31(43)44/h7-10,13-16,20H,11-12H2,1-6H3,(H,43,44)(H,45,46)/t16-,20-/m1/s1.

What are the key properties of (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-dicarboxylic acid?

(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-dicarboxylic acid has a molecular weight of 698.11 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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-dicarboxylic acid is sourced from PubChem (CID 175187746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).