2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

C51H60FN7O8S — CID 168760015

About 2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760015) has the molecular formula C51H60FN7O8S and a molecular weight of 950.15 g/mol. Its IUPAC name is 2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760015
• Molecular Formula: C51H60FN7O8S
• Molecular Weight: 950.15 g/mol
• Exact Mass: 949.42
• IUPAC Name: 2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• SMILES: Cc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C(C)C)C3)ccc1C(=O)NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@@H](C1CCC(C)(O)CC1)CO2
• InChI: InChI=1S/C51H60FN7O8S/c1-30(2)35-8-5-6-9-36(35)37-10-7-11-42(37)58-28-51(29-58)18-20-57(21-19-51)33-12-13-38(45(22-33)67-44-25-39-40(52)26-53-48(39)54-31(44)3)49(60)56-68(64,65)34-23-43(59(62)63)47-46(24-34)66-27-41(55-47)32-14-16-50(4,61)17-15-32/h5-6,8-9,12-13,22-26,30,32,37,41-42,55,61H,7,10-11,14-21,27-29H2,1-4H3,(H,53,54)(H,56,60)/t32?,37-,41+,42-,50?/m0/s1
• InChIKey: GJCZPZRWQIINEE-QSPSHVJASA-N
• XLogP: 9.31
• TPSA: 192.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.15
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 168760015) is 2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is Cc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C(C)C)C3)ccc1C(=O)NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@@H](C1CCC(C)(O)CC1)CO2.

What is the InChIKey of 2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is GJCZPZRWQIINEE-QSPSHVJASA-N. The full InChI is InChI=1S/C51H60FN7O8S/c1-30(2)35-8-5-6-9-36(35)37-10-7-11-42(37)58-28-51(29-58)18-20-57(21-19-51)33-12-13-38(45(22-33)67-44-25-39-40(52)26-53-48(39)54-31(44)3)49(60)56-68(64,65)34-23-43(59(62)63)47-46(24-34)66-27-41(55-47)32-14-16-50(4,61)17-15-32/h5-6,8-9,12-13,22-26,30,32,37,41-42,55,61H,7,10-11,14-21,27-29H2,1-4H3,(H,53,54)(H,56,60)/t32?,37-,41+,42-,50?/m0/s1.

What are the key properties of 2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 950.15 g/mol, XLogP of 9.31, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluoro-6-methyl-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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).