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

C35H38F2N6O4S — CID 166533201

IUPAC4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)(=O)N3C3CCC3)c12
InChIInChI=1S/C35H38F2N6O4S/c1-4-25-27(36)11-8-20-14-24(44)15-26(28(20)25)31-29(37)30-32(48(45,46)43(31)23-6-5-7-23)33(42-16-21-9-10-22(17-42)38-21)40-34(39-30)47-19-35(12-13-35)18-41(2)3/h1,8,11,14-15,21-23,38,44H,5-7,9-10,12-13,16-19H2,2-3H3
InChIKeyOZXHXZNRFHKCGY-UHFFFAOYSA-N
MW676.79 g/mol
LogP4.47
Rot. Bonds8

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

4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533201) has the molecular formula C35H38F2N6O4S and a molecular weight of 676.79 g/mol. Its IUPAC name is 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID166533201
Molecular FormulaC35H38F2N6O4S
Molecular Weight676.79 g/mol
Exact Mass676.26
IUPAC Name4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)(=O)N3C3CCC3)c12
InChIInChI=1S/C35H38F2N6O4S/c1-4-25-27(36)11-8-20-14-24(44)15-26(28(20)25)31-29(37)30-32(48(45,46)43(31)23-6-5-7-23)33(42-16-21-9-10-22(17-42)38-21)40-34(39-30)47-19-35(12-13-35)18-41(2)3/h1,8,11,14-15,21-23,38,44H,5-7,9-10,12-13,16-19H2,2-3H3
InChIKeyOZXHXZNRFHKCGY-UHFFFAOYSA-N
XLogP4.47
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.79
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-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-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533201) is 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[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)(=O)N3C3CCC3)c12.
What is the InChIKey of 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is OZXHXZNRFHKCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N6O4S/c1-4-25-27(36)11-8-20-14-24(44)15-26(28(20)25)31-29(37)30-32(48(45,46)43(31)23-6-5-7-23)33(42-16-21-9-10-22(17-42)38-21)40-34(39-30)47-19-35(12-13-35)18-41(2)3/h1,8,11,14-15,21-23,38,44H,5-7,9-10,12-13,16-19H2,2-3H3.
What are the key properties of 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 676.79 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).