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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

C51H59FN8O8S — CID 168760345

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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760345) has the molecular formula C51H59FN8O8S and a molecular weight of 963.15 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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760345
• Molecular Formula: C51H59FN8O8S
• Molecular Weight: 963.15 g/mol
• Exact Mass: 962.42
• 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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@@]12CN(C)CC1[C@H]2N1CC2(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/C51H59FN8O8S/c1-30(2)35-7-5-6-8-38(35)51-29-57(4)25-39(51)46(51)59-27-50(28-59)15-17-58(18-16-50)32-9-10-36(43(19-32)68-33-20-37-40(52)24-54-47(37)53-23-33)48(61)56-69(65,66)34-21-42(60(63)64)45-44(22-34)67-26-41(55-45)31-11-13-49(3,62)14-12-31/h5-10,19-24,30-31,39,41,46,55,62H,11-18,25-29H2,1-4H3,(H,53,54)(H,56,61)/t31?,39?,41-,46-,49?,51+/m1/s1
• InChIKey: DSWMZCJGUWQARJ-HWLPVLCQSA-N
• XLogP: 7.54
• TPSA: 195.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.15
LogP ≤ 5	7.54
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 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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 168760345) 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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@]12CN(C)CC1[C@H]2N1CC2(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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is DSWMZCJGUWQARJ-HWLPVLCQSA-N. The full InChI is InChI=1S/C51H59FN8O8S/c1-30(2)35-7-5-6-8-38(35)51-29-57(4)25-39(51)46(51)59-27-50(28-59)15-17-58(18-16-50)32-9-10-36(43(19-32)68-33-20-37-40(52)24-54-47(37)53-23-33)48(61)56-69(65,66)34-21-42(60(63)64)45-44(22-34)67-26-41(55-45)31-11-13-49(3,62)14-12-31/h5-10,19-24,30-31,39,41,46,55,62H,11-18,25-29H2,1-4H3,(H,53,54)(H,56,61)/t31?,39?,41-,46-,49?,51+/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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 963.15 g/mol, XLogP of 7.54, 11 rotatable bonds, 4 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-[(1R,6R)-3-methyl-1-(2-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).