4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C34H35F3N6O4S — CID 166533545

About 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533545) has the molecular formula C34H35F3N6O4S and a molecular weight of 680.75 g/mol. Its IUPAC name is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 166533545
• Molecular Formula: C34H35F3N6O4S
• Molecular Weight: 680.75 g/mol
• Exact Mass: 680.24
• IUPAC Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)(=O)N3C3CC3(F)F)c12
• InChI: InChI=1S/C34H35F3N6O4S/c1-4-23-25(35)8-5-19-11-22(44)12-24(29(19)23)27-13-26-30(48(45,46)43(27)28-14-34(28,36)37)31(42-15-20-6-7-21(16-42)38-20)40-32(39-26)47-18-33(9-10-33)17-41(2)3/h1,5,8,11-13,20-21,28,38,44H,6-7,9-10,14-18H2,2-3H3
• InChIKey: SPCLXMPPTJYRNI-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533545) is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)(=O)N3C3CC3(F)F)c12.

What is the InChIKey of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is SPCLXMPPTJYRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O4S/c1-4-23-25(35)8-5-19-11-22(44)12-24(29(19)23)27-13-26-30(48(45,46)43(27)28-14-34(28,36)37)31(42-15-20-6-7-21(16-42)38-20)40-32(39-26)47-18-33(9-10-33)17-41(2)3/h1,5,8,11-13,20-21,28,38,44H,6-7,9-10,14-18H2,2-3H3.

What are the key properties of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 680.75 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).