4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide

C52H60FN7O9S — CID 168760408

About 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide

4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide (PubChem CID 168760408) has the molecular formula C52H60FN7O9S and a molecular weight of 978.16 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide
• PubChem CID: 168760408
• Molecular Formula: C52H60FN7O9S
• Molecular Weight: 978.16 g/mol
• Exact Mass: 977.42
• IUPAC Name: 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide
• SMILES: CCOc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@@H]2CCC[C@@H]2c2ccccc2C2CC2)C3)ccc1C(=O)NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@@H](C1CCC(C)(O)CC1)CO2
• InChI: InChI=1S/C52H60FN7O9S/c1-3-67-50-46(26-39-40(53)27-54-48(39)56-50)69-44-23-33(58-21-19-52(20-22-58)29-59(30-52)42-10-6-9-37(42)36-8-5-4-7-35(36)31-11-12-31)13-14-38(44)49(61)57-70(65,66)34-24-43(60(63)64)47-45(25-34)68-28-41(55-47)32-15-17-51(2,62)18-16-32/h4-5,7-8,13-14,23-27,31-32,37,41-42,55,62H,3,6,9-12,15-22,28-30H2,1-2H3,(H,54,56)(H,57,61)/t32?,37-,41-,42-,51?/m1/s1
• InChIKey: AGBNRUBMBDCERO-HQJBWWKZSA-N
• XLogP: 9.15
• TPSA: 201.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.16
LogP ≤ 5	9.15
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 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide?

The IUPAC name of 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide (CID 168760408) is 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide.

What is the SMILES notation for 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide?

The canonical SMILES for 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide is CCOc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@@H]2CCC[C@@H]2c2ccccc2C2CC2)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 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide?

The InChIKey is AGBNRUBMBDCERO-HQJBWWKZSA-N. The full InChI is InChI=1S/C52H60FN7O9S/c1-3-67-50-46(26-39-40(53)27-54-48(39)56-50)69-44-23-33(58-21-19-52(20-22-58)29-59(30-52)42-10-6-9-37(42)36-8-5-4-7-35(36)31-11-12-31)13-14-38(44)49(61)57-70(65,66)34-24-43(60(63)64)47-45(25-34)68-28-41(55-47)32-15-17-51(2,62)18-16-32/h4-5,7-8,13-14,23-27,31-32,37,41-42,55,62H,3,6,9-12,15-22,28-30H2,1-2H3,(H,54,56)(H,57,61)/t32?,37-,41-,42-,51?/m1/s1.

What are the key properties of 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide?

4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide has a molecular weight of 978.16 g/mol, XLogP of 9.15, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R,2R)-2-(2-cyclopropylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-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]benzamide is sourced from PubChem (CID 168760408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).