oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

C41H50F3N5O10S — CID 144571288

About oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (PubChem CID 144571288) has the molecular formula C41H50F3N5O10S and a molecular weight of 861.94 g/mol. Its IUPAC name is oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

Molecular Properties

• Compound Name: oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• PubChem CID: 144571288
• Molecular Formula: C41H50F3N5O10S
• Molecular Weight: 861.94 g/mol
• Exact Mass: 861.32
• IUPAC Name: oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• SMILES: Cc1nc2ccc(OC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)CC[C@H]3/C=C\CCCCC[C@H](NC(=O)OCC3COC3)C(=O)N2C1
• InChI: InChI=1S/C41H50F3N5O10S/c1-24-33-28(29-18-27(58-41(42,43)44)10-11-30(29)45-24)13-14-39(59-33)19-32-34(50)47-40(36(52)48-60(54,55)38(2)16-17-38)15-12-26(40)8-6-4-3-5-7-9-31(35(51)49(32)23-39)46-37(53)57-22-25-20-56-21-25/h6,8,10-11,18,25-26,31-32H,3-5,7,9,12-17,19-23H2,1-2H3,(H,46,53)(H,47,50)(H,48,52)/b8-6-/t26-,31+,32+,39-,40-/m1/s1
• InChIKey: YJTKKWLKKXKJQN-XDDMCQPNSA-N
• XLogP: 4.63
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.94
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The IUPAC name of oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (CID 144571288) is oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

What is the SMILES notation for oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The canonical SMILES for oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is Cc1nc2ccc(OC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)CC[C@H]3/C=C\CCCCC[C@H](NC(=O)OCC3COC3)C(=O)N2C1.

What is the InChIKey of oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The InChIKey is YJTKKWLKKXKJQN-XDDMCQPNSA-N. The full InChI is InChI=1S/C41H50F3N5O10S/c1-24-33-28(29-18-27(58-41(42,43)44)10-11-30(29)45-24)13-14-39(59-33)19-32-34(50)47-40(36(52)48-60(54,55)38(2)16-17-38)15-12-26(40)8-6-4-3-5-7-9-31(35(51)49(32)23-39)46-37(53)57-22-25-20-56-21-25/h6,8,10-11,18,25-26,31-32H,3-5,7,9,12-17,19-23H2,1-2H3,(H,46,53)(H,47,50)(H,48,52)/b8-6-/t26-,31+,32+,39-,40-/m1/s1.

What are the key properties of oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate has a molecular weight of 861.94 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for oxetan-3-ylmethyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is sourced from PubChem (CID 144571288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).