1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C30H30FN5O5 — CID 10209739

About 1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 10209739) has the molecular formula C30H30FN5O5 and a molecular weight of 559.60 g/mol. Its IUPAC name is 1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 10209739
• Molecular Formula: C30H30FN5O5
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.22
• IUPAC Name: 1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: O=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C30H30FN5O5/c31-23-6-8-24(9-7-23)32-15-17-34(18-16-32)29(37)21-5-10-27(28(19-21)36(39)40)33-13-11-25(12-14-33)35-26-4-2-1-3-22(26)20-41-30(35)38/h1-10,19,25H,11-18,20H2
• InChIKey: MCRLTTIJMOJKEY-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 99.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 10209739) is 1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is MCRLTTIJMOJKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O5/c31-23-6-8-24(9-7-23)32-15-17-34(18-16-32)29(37)21-5-10-27(28(19-21)36(39)40)33-13-11-25(12-14-33)35-26-4-2-1-3-22(26)20-41-30(35)38/h1-10,19,25H,11-18,20H2.

What are the key properties of 1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 559.60 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 10209739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).