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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

C50H59FN8O8S — CID 168761351

About 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168761351) has the molecular formula C50H59FN8O8S and a molecular weight of 951.13 g/mol. Its IUPAC name is 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168761351
• Molecular Formula: C50H59FN8O8S
• Molecular Weight: 951.13 g/mol
• Exact Mass: 950.42
• IUPAC Name: 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@H]1CNCC[C@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCC(C)(O)CC4)CO5)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1
• InChI: InChI=1S/C50H59FN8O8S/c1-30(2)35-6-4-5-7-36(35)39-25-52-17-12-42(39)58-28-50(29-58)15-18-57(19-16-50)32-8-9-37(44(20-32)67-33-21-38-40(51)26-54-47(38)53-24-33)48(60)56-68(64,65)34-22-43(59(62)63)46-45(23-34)66-27-41(55-46)31-10-13-49(3,61)14-11-31/h4-9,20-24,26,30-31,39,41-42,52,55,61H,10-19,25,27-29H2,1-3H3,(H,53,54)(H,56,60)/t31?,39-,41-,42-,49?/m1/s1
• InChIKey: GGXHFNFAXWCWIZ-ZCEDIHQPSA-N
• XLogP: 7.81
• TPSA: 204.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.13
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	5
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 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 168761351) is 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@H]1CNCC[C@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCC(C)(O)CC4)CO5)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1.

What is the InChIKey of 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is GGXHFNFAXWCWIZ-ZCEDIHQPSA-N. The full InChI is InChI=1S/C50H59FN8O8S/c1-30(2)35-6-4-5-7-36(35)39-25-52-17-12-42(39)58-28-50(29-58)15-18-57(19-16-50)32-8-9-37(44(20-32)67-33-21-38-40(51)26-54-47(38)53-24-33)48(60)56-68(64,65)34-22-43(59(62)63)46-45(23-34)66-27-41(55-46)31-10-13-49(3,61)14-11-31/h4-9,20-24,26,30-31,39,41-42,52,55,61H,10-19,25,27-29H2,1-3H3,(H,53,54)(H,56,60)/t31?,39-,41-,42-,49?/m1/s1.

What are the key properties of 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 951.13 g/mol, XLogP of 7.81, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-4-[2-[(3S,4R)-3-(2-propan-2-ylphenyl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168761351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).