tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate

C35H40F2N6O7 — CID 156732283

About tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 156732283) has the molecular formula C35H40F2N6O7 and a molecular weight of 694.74 g/mol. Its IUPAC name is tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
• PubChem CID: 156732283
• Molecular Formula: C35H40F2N6O7
• Molecular Weight: 694.74 g/mol
• Exact Mass: 694.29
• IUPAC Name: tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
• SMILES: COc1cccc(F)c1-c1nc2c(cc1F)c(N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CO)c([N+](=O)[O-])c(=O)n2-c1c(C)ccnc1C(C)C
• InChI: InChI=1S/C35H40F2N6O7/c1-18(2)27-29(19(3)12-13-38-27)42-32-22(14-24(37)28(39-32)26-23(36)10-9-11-25(26)49-8)30(31(33(42)45)43(47)48)41-15-20(4)40(16-21(41)17-44)34(46)50-35(5,6)7/h9-14,18,20-21,44H,15-17H2,1-8H3/t20-,21-/m1/s1
• InChIKey: FHBFJQZGYSXQJM-NHCUHLMSSA-N
• XLogP: 5.88
• TPSA: 153.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
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 tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate (CID 156732283) is tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate is COc1cccc(F)c1-c1nc2c(cc1F)c(N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CO)c([N+](=O)[O-])c(=O)n2-c1c(C)ccnc1C(C)C.

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

The InChIKey is FHBFJQZGYSXQJM-NHCUHLMSSA-N. The full InChI is InChI=1S/C35H40F2N6O7/c1-18(2)27-29(19(3)12-13-38-27)42-32-22(14-24(37)28(39-32)26-23(36)10-9-11-25(26)49-8)30(31(33(42)45)43(47)48)41-15-20(4)40(16-21(41)17-44)34(46)50-35(5,6)7/h9-14,18,20-21,44H,15-17H2,1-8H3/t20-,21-/m1/s1.

What are the key properties of tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?

tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 694.74 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156732283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).