3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione

C40H49F2N7O7 — CID 170749517

About 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 170749517) has the molecular formula C40H49F2N7O7 and a molecular weight of 777.87 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 170749517
• Molecular Formula: C40H49F2N7O7
• Molecular Weight: 777.87 g/mol
• Exact Mass: 777.37
• IUPAC Name: 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: O=C1CCC(Nc2ccc(N3CCC(C(=O)N4CC(N5CCC(COc6cc(F)c7c(=O)[nH]c(COC8CCOCC8)nc7c6)CC5)C4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C40H49F2N7O7/c41-30-17-26(43-32-2-4-36(50)46-38(32)51)1-3-34(30)48-13-7-25(8-14-48)40(53)49-20-27(21-49)47-11-5-24(6-12-47)22-55-29-18-31(42)37-33(19-29)44-35(45-39(37)52)23-56-28-9-15-54-16-10-28/h1,3,17-19,24-25,27-28,32,43H,2,4-16,20-23H2,(H,44,45,52)(H,46,50,51)
• InChIKey: KPFXFPXHEJFGRC-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 158.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.87
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 170749517) is 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCC(C(=O)N4CC(N5CCC(COc6cc(F)c7c(=O)[nH]c(COC8CCOCC8)nc7c6)CC5)C4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is KPFXFPXHEJFGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F2N7O7/c41-30-17-26(43-32-2-4-36(50)46-38(32)51)1-3-34(30)48-13-7-25(8-14-48)40(53)49-20-27(21-49)47-11-5-24(6-12-47)22-55-29-18-31(42)37-33(19-29)44-35(45-39(37)52)23-56-28-9-15-54-16-10-28/h1,3,17-19,24-25,27-28,32,43H,2,4-16,20-23H2,(H,44,45,52)(H,46,50,51).

What are the key properties of 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 777.87 g/mol, XLogP of 3.33, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]azetidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170749517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).