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

C34H36FN5O4S — CID 58043834

IUPAC10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCN1CC(Oc2ccc(Nc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)C1
InChIInChI=1S/C34H36FN5O4S/c1-34(2)12-25-23-7-8-40(33(43)31(23)45-29(25)13-34)28-11-20(35)10-24(26(28)18-41)19-9-27(32(42)39(4)15-19)37-30-6-5-21(14-36-30)44-22-16-38(3)17-22/h5-6,9-11,14-15,22,41H,7-8,12-13,16-18H2,1-4H3,(H,36,37)
InChIKeyRUXCZXGICXDONU-UHFFFAOYSA-N
MW629.76 g/mol
LogP4.90
Rot. Bonds7

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

10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (PubChem CID 58043834) has the molecular formula C34H36FN5O4S and a molecular weight of 629.76 g/mol. Its IUPAC name is 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.

Molecular Properties

Compound Name10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
PubChem CID58043834
Molecular FormulaC34H36FN5O4S
Molecular Weight629.76 g/mol
Exact Mass629.25
IUPAC Name10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCN1CC(Oc2ccc(Nc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)C1
InChIInChI=1S/C34H36FN5O4S/c1-34(2)12-25-23-7-8-40(33(43)31(23)45-29(25)13-34)28-11-20(35)10-24(26(28)18-41)19-9-27(32(42)39(4)15-19)37-30-6-5-21(14-36-30)44-22-16-38(3)17-22/h5-6,9-11,14-15,22,41H,7-8,12-13,16-18H2,1-4H3,(H,36,37)
InChIKeyRUXCZXGICXDONU-UHFFFAOYSA-N
XLogP4.90
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.76
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (CID 58043834) is 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.
What is the SMILES notation for 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The canonical SMILES for 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is CN1CC(Oc2ccc(Nc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)C1.
What is the InChIKey of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The InChIKey is RUXCZXGICXDONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4S/c1-34(2)12-25-23-7-8-40(33(43)31(23)45-29(25)13-34)28-11-20(35)10-24(26(28)18-41)19-9-27(32(42)39(4)15-19)37-30-6-5-21(14-36-30)44-22-16-38(3)17-22/h5-6,9-11,14-15,22,41H,7-8,12-13,16-18H2,1-4H3,(H,36,37).
What are the key properties of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one has a molecular weight of 629.76 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is sourced from PubChem (CID 58043834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).