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

C35H39FN6O5S — CID 166533226

IUPAC4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)(=O)N3CC3COC3)c12
InChIInChI=1S/C35H39FN6O5S/c1-4-26-28(36)8-5-22-11-25(43)12-27(31(22)26)30-13-29-32(48(44,45)42(30)14-21-17-46-18-21)33(41-15-23-6-7-24(16-41)37-23)39-34(38-29)47-20-35(9-10-35)19-40(2)3/h1,5,8,11-13,21,23-24,37,43H,6-7,9-10,14-20H2,2-3H3
InChIKeyZPKNYKWBDYEHRZ-UHFFFAOYSA-N
MW674.80 g/mol
LogP3.27
Rot. Bonds9

About 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533226) has the molecular formula C35H39FN6O5S and a molecular weight of 674.80 g/mol. Its IUPAC name is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID166533226
Molecular FormulaC35H39FN6O5S
Molecular Weight674.80 g/mol
Exact Mass674.27
IUPAC Name4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)(=O)N3CC3COC3)c12
InChIInChI=1S/C35H39FN6O5S/c1-4-26-28(36)8-5-22-11-25(43)12-27(31(22)26)30-13-29-32(48(44,45)42(30)14-21-17-46-18-21)33(41-15-23-6-7-24(16-41)37-23)39-34(38-29)47-20-35(9-10-35)19-40(2)3/h1,5,8,11-13,21,23-24,37,43H,6-7,9-10,14-20H2,2-3H3
InChIKeyZPKNYKWBDYEHRZ-UHFFFAOYSA-N
XLogP3.27
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.80
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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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]-2-(oxetan-3-ylmethyl)-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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533226) is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-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)N3CC3COC3)c12.
What is the InChIKey of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is ZPKNYKWBDYEHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O5S/c1-4-26-28(36)8-5-22-11-25(43)12-27(31(22)26)30-13-29-32(48(44,45)42(30)14-21-17-46-18-21)33(41-15-23-6-7-24(16-41)37-23)39-34(38-29)47-20-35(9-10-35)19-40(2)3/h1,5,8,11-13,21,23-24,37,43H,6-7,9-10,14-20H2,2-3H3.
What are the key properties of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 674.80 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).