1-[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

C38H45FN8O5 — CID 164719690

IUPAC1-[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]c4c3)CC2)CC1
InChIInChI=1S/C38H45FN8O5/c1-23-24(2)37(50)43(3)21-29(23)26-18-31(39)30(33(19-26)52-4)22-44-13-15-46(16-14-44)35(49)17-25-7-10-45(11-8-25)27-5-6-28-32(20-27)41-42-36(28)47-12-9-34(48)40-38(47)51/h5-6,18-21,25H,7-17,22H2,1-4H3,(H,41,42)(H,40,48,51)
InChIKeyDPBRMTOMVWUFOX-UHFFFAOYSA-N
MW712.83 g/mol
LogP4.09
Rot. Bonds8

About 1-[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-[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 164719690) has the molecular formula C38H45FN8O5 and a molecular weight of 712.83 g/mol. Its IUPAC name is 1-[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-[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 CID164719690
Molecular FormulaC38H45FN8O5
Molecular Weight712.83 g/mol
Exact Mass712.35
IUPAC Name1-[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]c4c3)CC2)CC1
InChIInChI=1S/C38H45FN8O5/c1-23-24(2)37(50)43(3)21-29(23)26-18-31(39)30(33(19-26)52-4)22-44-13-15-46(16-14-44)35(49)17-25-7-10-45(11-8-25)27-5-6-28-32(20-27)41-42-36(28)47-12-9-34(48)40-38(47)51/h5-6,18-21,25H,7-17,22H2,1-4H3,(H,41,42)(H,40,48,51)
InChIKeyDPBRMTOMVWUFOX-UHFFFAOYSA-N
XLogP4.09
TPSA136.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.83
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[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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Related Compounds

4-(4-ethylpiperazin-1-yl)-N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 91827382
4-(4-Ethylpiperazin-1-Yl)-N-[6-(3-Methoxyphenyl)-2h-Indazol-3-Yl]benzamide
CID 91801169
3-fluoro-N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 137641558
N-[6-(2,6-difluoro-3-methoxyphenyl)-1H-indazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide
CID 137647631
4-(4-ethylpiperazin-1-yl)-N-[6-(2,4,6-trifluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 137650459
4-(4-ethylpiperazin-1-yl)-N-[5-fluoro-6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 137651077
N-[6-(2,6-difluoro-3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 137654098
4-(4-ethylpiperazin-1-yl)-N-[4-fluoro-6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 137657383
N-[6-(2,6-difluoro-3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 137657677
4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-difluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 137658026
2-fluoro-N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 137655376
N-(5-Benzyloxy-1H-indazol-3-yl)-4-(4-methyl-piperazin-1-yl)-2-[(tetrahydro-pyran-4-yl)-(2,2,2-trifluoro-acetyl)-amino]-benzamide
CID 86659256

Frequently Asked Questions

What is the IUPAC name of 1-[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-[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 164719690) is 1-[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-[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-[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]c4c3)CC2)CC1.
What is the InChIKey of 1-[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 DPBRMTOMVWUFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN8O5/c1-23-24(2)37(50)43(3)21-29(23)26-18-31(39)30(33(19-26)52-4)22-44-13-15-46(16-14-44)35(49)17-25-7-10-45(11-8-25)27-5-6-28-32(20-27)41-42-36(28)47-12-9-34(48)40-38(47)51/h5-6,18-21,25H,7-17,22H2,1-4H3,(H,41,42)(H,40,48,51).
What are the key properties of 1-[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-[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 712.83 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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 164719690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).