(8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol

C33H42F3N5O5S — CID 176646556

About (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol

(8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol (PubChem CID 176646556) has the molecular formula C33H42F3N5O5S and a molecular weight of 677.79 g/mol. Its IUPAC name is (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol.

Molecular Properties

• Compound Name: (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol
• PubChem CID: 176646556
• Molecular Formula: C33H42F3N5O5S
• Molecular Weight: 677.79 g/mol
• Exact Mass: 677.29
• IUPAC Name: (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol
• SMILES: COCCN1CCS(=O)(=O)Oc2ccc(CN3CCC4(CC3)CN(c3ncnc5ccc(CC(F)(F)F)cc35)C4)cc2CC[C@@H](O)C1
• InChI: InChI=1S/C33H42F3N5O5S/c1-45-14-12-40-13-15-47(43,44)46-30-7-3-25(16-26(30)4-5-27(42)20-40)19-39-10-8-32(9-11-39)21-41(22-32)31-28-17-24(18-33(34,35)36)2-6-29(28)37-23-38-31/h2-3,6-7,16-17,23,27,42H,4-5,8-15,18-22H2,1H3/t27-/m1/s1
• InChIKey: UZLZIVZAEDFCKN-HHHXNRCGSA-N
• XLogP: 3.80
• TPSA: 108.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.79
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol?

The IUPAC name of (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol (CID 176646556) is (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol.

What is the SMILES notation for (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol?

The canonical SMILES for (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol is COCCN1CCS(=O)(=O)Oc2ccc(CN3CCC4(CC3)CN(c3ncnc5ccc(CC(F)(F)F)cc35)C4)cc2CC[C@@H](O)C1.

What is the InChIKey of (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol?

The InChIKey is UZLZIVZAEDFCKN-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H42F3N5O5S/c1-45-14-12-40-13-15-47(43,44)46-30-7-3-25(16-26(30)4-5-27(42)20-40)19-39-10-8-32(9-11-39)21-41(22-32)31-28-17-24(18-33(34,35)36)2-6-29(28)37-23-38-31/h2-3,6-7,16-17,23,27,42H,4-5,8-15,18-22H2,1H3/t27-/m1/s1.

What are the key properties of (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol?

(8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol has a molecular weight of 677.79 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol is sourced from PubChem (CID 176646556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).