8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C31H35F2N3O4 — CID 50902010

About 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 50902010) has the molecular formula C31H35F2N3O4 and a molecular weight of 551.63 g/mol. Its IUPAC name is 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

• Compound Name: 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• PubChem CID: 50902010
• Molecular Formula: C31H35F2N3O4
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.26
• IUPAC Name: 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• SMILES: O=C1C2C3CC(C2C(=O)N1C[C@H]1C[C@@H]1CN1CCC(n2c(=O)ccc4ccccc42)CC1)C(O)(C1CC1(F)F)C3
• InChI: InChI=1S/C31H35F2N3O4/c32-31(33)14-24(31)30(40)13-18-12-22(30)27-26(18)28(38)35(29(27)39)16-20-11-19(20)15-34-9-7-21(8-10-34)36-23-4-2-1-3-17(23)5-6-25(36)37/h1-6,18-22,24,26-27,40H,7-16H2/t18?,19-,20-,22?,24?,26?,27?,30?/m1/s1
• InChIKey: DOFDFMXOBSJINA-JOTGIHNXSA-N
• XLogP: 3.30
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The IUPAC name of 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 50902010) is 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

What is the SMILES notation for 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The canonical SMILES for 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(C2C(=O)N1C[C@H]1C[C@@H]1CN1CCC(n2c(=O)ccc4ccccc42)CC1)C(O)(C1CC1(F)F)C3.

What is the InChIKey of 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The InChIKey is DOFDFMXOBSJINA-JOTGIHNXSA-N. The full InChI is InChI=1S/C31H35F2N3O4/c32-31(33)14-24(31)30(40)13-18-12-22(30)27-26(18)28(38)35(29(27)39)16-20-11-19(20)15-34-9-7-21(8-10-34)36-23-4-2-1-3-17(23)5-6-25(36)37/h1-6,18-22,24,26-27,40H,7-16H2/t18?,19-,20-,22?,24?,26?,27?,30?/m1/s1.

What are the key properties of 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 551.63 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,2-difluorocyclopropyl)-8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 50902010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).