4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C52H61FN8O9S — CID 168761338

About 4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 168761338) has the molecular formula C52H61FN8O9S and a molecular weight of 993.17 g/mol. Its IUPAC name is 4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 168761338
• Molecular Formula: C52H61FN8O9S
• Molecular Weight: 993.17 g/mol
• Exact Mass: 992.43
• IUPAC Name: 4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: CC(=O)N1CC[C@H](N2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5cc6c(c([N+](=O)[O-])c5)N[C@@H](C5CCC(C)(O)CC5)CO6)c(Oc5cnc6[nH]cc(F)c6c5)c4)CC3)C2)[C@H](c2ccccc2C(C)C)C1
• InChI: InChI=1S/C52H61FN8O9S/c1-31(2)37-7-5-6-8-38(37)41-27-59(32(3)62)18-13-44(41)60-29-52(30-60)16-19-58(20-17-52)34-9-10-39(46(21-34)70-35-22-40-42(53)26-55-49(40)54-25-35)50(63)57-71(67,68)36-23-45(61(65)66)48-47(24-36)69-28-43(56-48)33-11-14-51(4,64)15-12-33/h5-10,21-26,31,33,41,43-44,56,64H,11-20,27-30H2,1-4H3,(H,54,55)(H,57,63)/t33?,41-,43+,44-,51?/m0/s1
• InChIKey: VOXMHTJBZIVIQR-HLRDKQCFSA-N
• XLogP: 8.07
• TPSA: 212.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.17
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The IUPAC name of 4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 168761338) is 4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

What is the SMILES notation for 4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The canonical SMILES for 4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is CC(=O)N1CC[C@H](N2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5cc6c(c([N+](=O)[O-])c5)N[C@@H](C5CCC(C)(O)CC5)CO6)c(Oc5cnc6[nH]cc(F)c6c5)c4)CC3)C2)[C@H](c2ccccc2C(C)C)C1.

What is the InChIKey of 4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is VOXMHTJBZIVIQR-HLRDKQCFSA-N. The full InChI is InChI=1S/C52H61FN8O9S/c1-31(2)37-7-5-6-8-38(37)41-27-59(32(3)62)18-13-44(41)60-29-52(30-60)16-19-58(20-17-52)34-9-10-39(46(21-34)70-35-22-40-42(53)26-55-49(40)54-25-35)50(63)57-71(67,68)36-23-45(61(65)66)48-47(24-36)69-28-43(56-48)33-11-14-51(4,64)15-12-33/h5-10,21-26,31,33,41,43-44,56,64H,11-20,27-30H2,1-4H3,(H,54,55)(H,57,63)/t33?,41-,43+,44-,51?/m0/s1.

What are the key properties of 4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 993.17 g/mol, XLogP of 8.07, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3R,4S)-1-acetyl-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 168761338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).