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

C30H30F4N6O4 — CID 177163456

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

3-[6-[[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177163456) has the molecular formula C30H30F4N6O4 and a molecular weight of 614.60 g/mol. Its IUPAC name is 3-[6-[[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177163456
• Molecular Formula: C30H30F4N6O4
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.23
• IUPAC Name: 3-[6-[[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc(CN4CCC(N5CCN(c6noc7cc(F)ccc67)CC5)C(F)(F)C4)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C30H30F4N6O4/c31-18-2-4-20-23(13-18)44-36-27(20)39-11-9-38(10-12-39)24-7-8-37(16-30(24,33)34)14-17-1-3-19-21(26(17)32)15-40(29(19)43)22-5-6-25(41)35-28(22)42/h1-4,13,22,24H,5-12,14-16H2,(H,35,41,42)
• InChIKey: DTZQCBZLFZPJMT-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177163456) is 3-[6-[[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(CN4CCC(N5CCN(c6noc7cc(F)ccc67)CC5)C(F)(F)C4)c3F)C2=O)C(=O)N1.

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

The InChIKey is DTZQCBZLFZPJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N6O4/c31-18-2-4-20-23(13-18)44-36-27(20)39-11-9-38(10-12-39)24-7-8-37(16-30(24,33)34)14-17-1-3-19-21(26(17)32)15-40(29(19)43)22-5-6-25(41)35-28(22)42/h1-4,13,22,24H,5-12,14-16H2,(H,35,41,42).

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

3-[6-[[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 614.60 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177163456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).