N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide

C30H30FN7O7S — CID 67010551

About N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide

N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 67010551) has the molecular formula C30H30FN7O7S and a molecular weight of 651.68 g/mol. Its IUPAC name is N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide
• PubChem CID: 67010551
• Molecular Formula: C30H30FN7O7S
• Molecular Weight: 651.68 g/mol
• Exact Mass: 651.19
• IUPAC Name: N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide
• SMILES: O=C1COc2ccc(CNC3CCC(C(Cn4c(=O)ccc5ncc(F)cc54)NS(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)nc2N1
• InChI: InChI=1S/C30H30FN7O7S/c31-19-13-25-22(33-14-19)10-12-29(40)37(25)16-23(36-46(43,44)27-4-2-1-3-24(27)38(41)42)18-5-7-20(8-6-18)32-15-21-9-11-26-30(34-21)35-28(39)17-45-26/h1-4,9-14,18,20,23,32,36H,5-8,15-17H2,(H,34,35,39)
• InChIKey: PCEYUZFMTVRXBL-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 187.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.68
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
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 N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide (CID 67010551) is N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide is O=C1COc2ccc(CNC3CCC(C(Cn4c(=O)ccc5ncc(F)cc54)NS(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)nc2N1.

What is the InChIKey of N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide?

The InChIKey is PCEYUZFMTVRXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O7S/c31-19-13-25-22(33-14-19)10-12-29(40)37(25)16-23(36-46(43,44)27-4-2-1-3-24(27)38(41)42)18-5-7-20(8-6-18)32-15-21-9-11-26-30(34-21)35-28(39)17-45-26/h1-4,9-14,18,20,23,32,36H,5-8,15-17H2,(H,34,35,39).

What are the key properties of N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide?

N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 651.68 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 67010551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).