[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate

C36H41FN6O5S — CID 58043683

IUPAC[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc(CN(C)C4COC4)n(C)n3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C36H41FN6O5S/c1-20(44)48-19-28-26(10-22(37)11-30(28)43-8-7-25-27-13-36(2,3)14-31(27)49-33(25)35(43)46)21-9-29(34(45)41(5)15-21)38-32-12-23(42(6)39-32)16-40(4)24-17-47-18-24/h9-12,15,24H,7-8,13-14,16-19H2,1-6H3,(H,38,39)
InChIKeyPXQZIQBJCLLYRL-UHFFFAOYSA-N
MW688.83 g/mol
LogP4.95
Rot. Bonds9

About [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate

[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate (PubChem CID 58043683) has the molecular formula C36H41FN6O5S and a molecular weight of 688.83 g/mol. Its IUPAC name is [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
PubChem CID58043683
Molecular FormulaC36H41FN6O5S
Molecular Weight688.83 g/mol
Exact Mass688.28
IUPAC Name[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc(CN(C)C4COC4)n(C)n3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C36H41FN6O5S/c1-20(44)48-19-28-26(10-22(37)11-30(28)43-8-7-25-27-13-36(2,3)14-31(27)49-33(25)35(43)46)21-9-29(34(45)41(5)15-21)38-32-12-23(42(6)39-32)16-40(4)24-17-47-18-24/h9-12,15,24H,7-8,13-14,16-19H2,1-6H3,(H,38,39)
InChIKeyPXQZIQBJCLLYRL-UHFFFAOYSA-N
XLogP4.95
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The IUPAC name of [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate (CID 58043683) is [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate.
What is the SMILES notation for [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The canonical SMILES for [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cc(CN(C)C4COC4)n(C)n3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O.
What is the InChIKey of [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The InChIKey is PXQZIQBJCLLYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O5S/c1-20(44)48-19-28-26(10-22(37)11-30(28)43-8-7-25-27-13-36(2,3)14-31(27)49-33(25)35(43)46)21-9-29(34(45)41(5)15-21)38-32-12-23(42(6)39-32)16-40(4)24-17-47-18-24/h9-12,15,24H,7-8,13-14,16-19H2,1-6H3,(H,38,39).
What are the key properties of [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate has a molecular weight of 688.83 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate is sourced from PubChem (CID 58043683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).