4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C54H61F3N8O9S — CID 164551519

About 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 164551519) has the molecular formula C54H61F3N8O9S and a molecular weight of 1055.19 g/mol. Its IUPAC name is 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 164551519
• Molecular Formula: C54H61F3N8O9S
• Molecular Weight: 1055.19 g/mol
• Exact Mass: 1054.42
• IUPAC Name: 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCC(F)(F)CN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4(F)CCOCC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C54H61F3N8O9S/c1-32(2)37-5-3-4-6-38(37)40-9-12-54(56,57)31-63(40)35-27-52(28-35)13-18-62(19-14-52)34-7-8-39(42(24-34)64-41-11-20-72-29-46(41)74-51-44(64)23-33-10-17-58-49(33)60-51)50(66)61-75(69,70)36-25-43(65(67)68)48-45(26-36)73-30-47(59-48)53(55)15-21-71-22-16-53/h3-8,10,17,23-26,32,35,40-41,46-47,59H,9,11-16,18-22,27-31H2,1-2H3,(H,58,60)(H,61,66)/t40-,41-,46-,47-/m0/s1
• InChIKey: FYVWEHREEQFXOS-WIQVDYILSA-N
• XLogP: 9.31
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.19
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The IUPAC name of 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 164551519) is 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

What is the SMILES notation for 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The canonical SMILES for 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is CC(C)c1ccccc1[C@@H]1CCC(F)(F)CN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4(F)CCOCC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.

What is the InChIKey of 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is FYVWEHREEQFXOS-WIQVDYILSA-N. The full InChI is InChI=1S/C54H61F3N8O9S/c1-32(2)37-5-3-4-6-38(37)40-9-12-54(56,57)31-63(40)35-27-52(28-35)13-18-62(19-14-52)34-7-8-39(42(24-34)64-41-11-20-72-29-46(41)74-51-44(64)23-33-10-17-58-49(33)60-51)50(66)61-75(69,70)36-25-43(65(67)68)48-45(26-36)73-30-47(59-48)53(55)15-21-71-22-16-53/h3-8,10,17,23-26,32,35,40-41,46-47,59H,9,11-16,18-22,27-31H2,1-2H3,(H,58,60)(H,61,66)/t40-,41-,46-,47-/m0/s1.

What are the key properties of 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 1055.19 g/mol, XLogP of 9.31, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 164551519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).