3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H30F3N5O5 — CID 177163437

About 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177163437) has the molecular formula C31H30F3N5O5 and a molecular weight of 609.61 g/mol. Its IUPAC name is 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177163437
• Molecular Formula: C31H30F3N5O5
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.22
• IUPAC Name: 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(C(=O)N4CCC(N5CCC(c6noc7cc(F)ccc67)CC5)C(F)(F)C4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H30F3N5O5/c32-18-4-5-21-24(14-18)44-36-27(21)17-8-11-37(12-9-17)25-10-13-38(16-31(25,33)34)29(42)19-2-1-3-20-22(19)15-39(30(20)43)23-6-7-26(40)35-28(23)41/h1-5,14,17,23,25H,6-13,15-16H2,(H,35,40,41)
• InChIKey: SENIOOBIFCOVER-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 116.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
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 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177163437) is 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(C(=O)N4CCC(N5CCC(c6noc7cc(F)ccc67)CC5)C(F)(F)C4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SENIOOBIFCOVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O5/c32-18-4-5-21-24(14-18)44-36-27(21)17-8-11-37(12-9-17)25-10-13-38(16-31(25,33)34)29(42)19-2-1-3-20-22(19)15-39(30(20)43)23-6-7-26(40)35-28(23)41/h1-5,14,17,23,25H,6-13,15-16H2,(H,35,40,41).

What are the key properties of 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 609.61 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177163437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).