1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C24H22FN3O5 — CID 70368772

IUPAC1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCOCCN1CN(C2c3ccccc3COc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H22FN3O5/c1-32-12-11-26-14-28(27-10-9-19(29)22(30)21(27)24(26)31)20-16-6-3-2-5-15(16)13-33-23-17(20)7-4-8-18(23)25/h2-10,20,30H,11-14H2,1H3
InChIKeyIWXGGXSKUPJHNU-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.37
Rot. Bonds4

About 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368772) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368772
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCOCCN1CN(C2c3ccccc3COc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H22FN3O5/c1-32-12-11-26-14-28(27-10-9-19(29)22(30)21(27)24(26)31)20-16-6-3-2-5-15(16)13-33-23-17(20)7-4-8-18(23)25/h2-10,20,30H,11-14H2,1H3
InChIKeyIWXGGXSKUPJHNU-UHFFFAOYSA-N
XLogP2.37
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368772) is 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is COCCN1CN(C2c3ccccc3COc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is IWXGGXSKUPJHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-32-12-11-26-14-28(27-10-9-19(29)22(30)21(27)24(26)31)20-16-6-3-2-5-15(16)13-33-23-17(20)7-4-8-18(23)25/h2-10,20,30H,11-14H2,1H3.
What are the key properties of 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 451.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).