6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C23H26N6O6 — CID 15981891

About 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 15981891) has the molecular formula C23H26N6O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 15981891
• Molecular Formula: C23H26N6O6
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.19
• IUPAC Name: 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc([N+](=O)[O-])cc54)CC3)nc2N1
• InChI: InChI=1S/C23H26N6O6/c30-21-13-34-20-3-1-16(25-23(20)26-21)12-24-15-5-7-27(8-6-15)9-10-28-18-11-17(29(32)33)2-4-19(18)35-14-22(28)31/h1-4,11,15,24H,5-10,12-14H2,(H,25,26,30)
• InChIKey: VEXIRMNIIKRZHJ-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 139.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 15981891) is 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc([N+](=O)[O-])cc54)CC3)nc2N1.

What is the InChIKey of 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is VEXIRMNIIKRZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O6/c30-21-13-34-20-3-1-16(25-23(20)26-21)12-24-15-5-7-27(8-6-15)9-10-28-18-11-17(29(32)33)2-4-19(18)35-14-22(28)31/h1-4,11,15,24H,5-10,12-14H2,(H,25,26,30).

What are the key properties of 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 482.50 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 15981891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).