2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione

C30H24FN5O3 — CID 139959494

About 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione

2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 139959494) has the molecular formula C30H24FN5O3 and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione
• PubChem CID: 139959494
• Molecular Formula: C30H24FN5O3
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.19
• IUPAC Name: 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2nc1CN1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C30H24FN5O3/c31-19-9-10-22-27(15-19)39-34-28(22)18-11-13-35(14-12-18)16-25-26(33-24-8-4-3-7-23(24)32-25)17-36-29(37)20-5-1-2-6-21(20)30(36)38/h1-10,15,18H,11-14,16-17H2
• InChIKey: NECCWVDUBAESHB-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 92.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione (CID 139959494) is 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2nc1CN1CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?

The InChIKey is NECCWVDUBAESHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O3/c31-19-9-10-22-27(15-19)39-34-28(22)18-11-13-35(14-12-18)16-25-26(33-24-8-4-3-7-23(24)32-25)17-36-29(37)20-5-1-2-6-21(20)30(36)38/h1-10,15,18H,11-14,16-17H2.

What are the key properties of 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?

2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 521.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).