2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C48H54FN7O8S — CID 168761044

About 2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168761044) has the molecular formula C48H54FN7O8S and a molecular weight of 908.07 g/mol. Its IUPAC name is 2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168761044
• Molecular Formula: C48H54FN7O8S
• Molecular Weight: 908.07 g/mol
• Exact Mass: 907.37
• IUPAC Name: 2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCOCC4)CO5)c(Oc4cc5cc[nH]c5nc4F)c3)CC2)C1
• InChI: InChI=1S/C48H54FN7O8S/c1-29(2)35-6-3-4-7-36(35)39-8-5-17-55(39)33-26-48(27-33)14-18-54(19-15-48)32-9-10-37(41(23-32)64-43-22-31-11-16-50-46(31)52-45(43)49)47(57)53-65(60,61)34-24-40(56(58)59)44-42(25-34)63-28-38(51-44)30-12-20-62-21-13-30/h3-4,6-7,9-11,16,22-25,29-30,33,38-39,51H,5,8,12-15,17-21,26-28H2,1-2H3,(H,50,52)(H,53,57)/t38-,39-/m1/s1
• InChIKey: FPTGXWVNUIDYNP-LJEWAXOPSA-N
• XLogP: 8.83
• TPSA: 181.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.07
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 168761044) is 2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCOCC4)CO5)c(Oc4cc5cc[nH]c5nc4F)c3)CC2)C1.

What is the InChIKey of 2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is FPTGXWVNUIDYNP-LJEWAXOPSA-N. The full InChI is InChI=1S/C48H54FN7O8S/c1-29(2)35-6-3-4-7-36(35)39-8-5-17-55(39)33-26-48(27-33)14-18-54(19-15-48)32-9-10-37(41(23-32)64-43-22-31-11-16-50-46(31)52-45(43)49)47(57)53-65(60,61)34-24-40(56(58)59)44-42(25-34)63-28-38(51-44)30-12-20-62-21-13-30/h3-4,6-7,9-11,16,22-25,29-30,33,38-39,51H,5,8,12-15,17-21,26-28H2,1-2H3,(H,50,52)(H,53,57)/t38-,39-/m1/s1.

What are the key properties of 2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 908.07 g/mol, XLogP of 8.83, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168761044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).