3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H55F3N10O6S — CID 170954088

About 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170954088) has the molecular formula C46H55F3N10O6S and a molecular weight of 933.07 g/mol. Its IUPAC name is 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170954088
• Molecular Formula: C46H55F3N10O6S
• Molecular Weight: 933.07 g/mol
• Exact Mass: 932.40
• IUPAC Name: 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)N2CC3(CCN(CC4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3(F)F)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)COC/C=C\2
• InChI: InChI=1S/C46H55F3N10O6S/c1-29-22-33(9-10-34(29)51-43-50-23-31-6-5-21-65-28-58(41(31)53-43)32-7-3-4-8-32)66(63,64)57-25-45(26-57)17-20-55(27-46(45,48)49)24-30-15-18-56(19-16-30)35-11-12-36-40(39(35)47)54(2)44(62)59(36)37-13-14-38(60)52-42(37)61/h5-6,9-12,22-23,30,32,37H,3-4,7-8,13-21,24-28H2,1-2H3,(H,50,51,53)(H,52,60,61)/b6-5-
• InChIKey: DDJFJESJWABTGP-WAYWQWQTSA-N
• XLogP: 5.30
• TPSA: 167.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.07
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170954088) is 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)N2CC3(CCN(CC4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3(F)F)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)COC/C=C\2.

What is the InChIKey of 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is DDJFJESJWABTGP-WAYWQWQTSA-N. The full InChI is InChI=1S/C46H55F3N10O6S/c1-29-22-33(9-10-34(29)51-43-50-23-31-6-5-21-65-28-58(41(31)53-43)32-7-3-4-8-32)66(63,64)57-25-45(26-57)17-20-55(27-46(45,48)49)24-30-15-18-56(19-16-30)35-11-12-36-40(39(35)47)54(2)44(62)59(36)37-13-14-38(60)52-42(37)61/h5-6,9-12,22-23,30,32,37H,3-4,7-8,13-21,24-28H2,1-2H3,(H,50,51,53)(H,52,60,61)/b6-5-.

What are the key properties of 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 933.07 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[2-[4-[[(5Z)-1-cyclopentyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-methylphenyl]sulfonyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170954088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).