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

C35H38F2N6O4S — CID 166533535

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

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533535) has the molecular formula C35H38F2N6O4S and a molecular weight of 676.79 g/mol. Its IUPAC name is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-2-(oxetan-3-ylmethyl)-1-oxopyrimido[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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 166533535
• Molecular Formula: C35H38F2N6O4S
• Molecular Weight: 676.79 g/mol
• Exact Mass: 676.26
• IUPAC Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)N3CC3COC3)c12
• InChI: InChI=1S/C35H38F2N6O4S/c1-4-25-27(36)8-5-21-11-24(44)12-26(28(21)25)31-29(37)30-32(48(45)43(31)13-20-16-46-17-20)33(42-14-22-6-7-23(15-42)38-22)40-34(39-30)47-19-35(9-10-35)18-41(2)3/h1,5,8,11-12,20,22-23,38,44H,6-7,9-10,13-19H2,2-3H3
• InChIKey: FYJHSVAKBBEBLY-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 103.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.79
LogP ≤ 5	3.90
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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-2-(oxetan-3-ylmethyl)-1-oxopyrimido[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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533535) is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-2-(oxetan-3-ylmethyl)-1-oxopyrimido[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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-2-(oxetan-3-ylmethyl)-1-oxopyrimido[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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)N3CC3COC3)c12.

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

The InChIKey is FYJHSVAKBBEBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N6O4S/c1-4-25-27(36)8-5-21-11-24(44)12-26(28(21)25)31-29(37)30-32(48(45)43(31)13-20-16-46-17-20)33(42-14-22-6-7-23(15-42)38-22)40-34(39-30)47-19-35(9-10-35)18-41(2)3/h1,5,8,11-12,20,22-23,38,44H,6-7,9-10,13-19H2,2-3H3.

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

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 676.79 g/mol, XLogP of 3.90, 9 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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).