N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C46H50FN7O7S — CID 168761264

About N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168761264) has the molecular formula C46H50FN7O7S and a molecular weight of 864.01 g/mol. Its IUPAC name is N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168761264
• Molecular Formula: C46H50FN7O7S
• Molecular Weight: 864.01 g/mol
• Exact Mass: 863.35
• IUPAC Name: N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-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)N4CCC[C@H]4CO5)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1
• InChI: InChI=1S/C46H50FN7O7S/c1-28(2)34-8-3-4-9-35(34)39-10-6-15-52(39)31-23-46(24-31)13-17-51(18-14-46)29-11-12-36(41(19-29)61-32-20-37-38(47)26-49-44(37)48-25-32)45(55)50-62(58,59)33-21-40(54(56)57)43-42(22-33)60-27-30-7-5-16-53(30)43/h3-4,8-9,11-12,19-22,25-26,28,30-31,39H,5-7,10,13-18,23-24,27H2,1-2H3,(H,48,49)(H,50,55)/t30-,39-/m0/s1
• InChIKey: IVZNMUPIHIDWQO-KBBVOBCMSA-N
• XLogP: 8.59
• TPSA: 163.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.01
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 168761264) is N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-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)N4CCC[C@H]4CO5)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1.

What is the InChIKey of N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is IVZNMUPIHIDWQO-KBBVOBCMSA-N. The full InChI is InChI=1S/C46H50FN7O7S/c1-28(2)34-8-3-4-9-35(34)39-10-6-15-52(39)31-23-46(24-31)13-17-51(18-14-46)29-11-12-36(41(19-29)61-32-20-37-38(47)26-49-44(37)48-25-32)45(55)50-62(58,59)33-21-40(54(56)57)43-42(22-33)60-27-30-7-5-16-53(30)43/h3-4,8-9,11-12,19-22,25-26,28,30-31,39H,5-7,10,13-18,23-24,27H2,1-2H3,(H,48,49)(H,50,55)/t30-,39-/m0/s1.

What are the key properties of N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 864.01 g/mol, XLogP of 8.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS)-9-nitro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]sulfonyl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168761264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).