1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

C38H44F2N8O5 — CID 164719777

IUPAC1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(F)c1CN1CCN(C(=O)CC2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3F)CC2)CC1
InChIInChI=1S/C38H44F2N8O5/c1-22-23(2)37(51)44(3)20-27(22)25-18-29(39)28(31(19-25)53-4)21-45-13-15-47(16-14-45)33(50)17-24-7-10-46(11-8-24)30-6-5-26-35(34(30)40)42-43-36(26)48-12-9-32(49)41-38(48)52/h5-6,18-20,24H,7-17,21H2,1-4H3,(H,42,43)(H,41,49,52)
InChIKeyGXMPFVZBAFTWOZ-UHFFFAOYSA-N
MW730.82 g/mol
LogP4.23
Rot. Bonds8

About 1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 164719777) has the molecular formula C38H44F2N8O5 and a molecular weight of 730.82 g/mol. Its IUPAC name is 1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID164719777
Molecular FormulaC38H44F2N8O5
Molecular Weight730.82 g/mol
Exact Mass730.34
IUPAC Name1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(F)c1CN1CCN(C(=O)CC2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3F)CC2)CC1
InChIInChI=1S/C38H44F2N8O5/c1-22-23(2)37(51)44(3)20-27(22)25-18-29(39)28(31(19-25)53-4)21-45-13-15-47(16-14-45)33(50)17-24-7-10-46(11-8-24)30-6-5-26-35(34(30)40)42-43-36(26)48-12-9-32(49)41-38(48)52/h5-6,18-20,24H,7-17,21H2,1-4H3,(H,42,43)(H,41,49,52)
InChIKeyGXMPFVZBAFTWOZ-UHFFFAOYSA-N
XLogP4.23
TPSA136.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.82
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 164719777) is 1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(F)c1CN1CCN(C(=O)CC2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3F)CC2)CC1.
What is the InChIKey of 1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is GXMPFVZBAFTWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N8O5/c1-22-23(2)37(51)44(3)20-27(22)25-18-29(39)28(31(19-25)53-4)21-45-13-15-47(16-14-45)33(50)17-24-7-10-46(11-8-24)30-6-5-26-35(34(30)40)42-43-36(26)48-12-9-32(49)41-38(48)52/h5-6,18-20,24H,7-17,21H2,1-4H3,(H,42,43)(H,41,49,52).
What are the key properties of 1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 730.82 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164719777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).