1-(2-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 70368801

IUPAC1-(2-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(C2c3ccccc3COc3ccc(F)cc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H22FN3O5/c1-32-11-10-26-14-28(27-9-8-19(29)23(30)22(27)24(26)31)21-17-5-3-2-4-15(17)13-33-20-7-6-16(25)12-18(20)21/h2-9,12,21,30H,10-11,13-14H2,1H3
InChIKeyJMVABVAICBNOMA-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.37
Rot. Bonds4

About 1-(2-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-(2-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 70368801) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-(2-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-(2-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 CID70368801
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name1-(2-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(C2c3ccccc3COc3ccc(F)cc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H22FN3O5/c1-32-11-10-26-14-28(27-9-8-19(29)23(30)22(27)24(26)31)21-17-5-3-2-4-15(17)13-33-20-7-6-16(25)12-18(20)21/h2-9,12,21,30H,10-11,13-14H2,1H3
InChIKeyJMVABVAICBNOMA-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-(2-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-(2-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-(2-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 70368801) is 1-(2-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-(2-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-(2-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(C2c3ccccc3COc3ccc(F)cc32)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 1-(2-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 JMVABVAICBNOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-32-11-10-26-14-28(27-9-8-19(29)23(30)22(27)24(26)31)21-17-5-3-2-4-15(17)13-33-20-7-6-16(25)12-18(20)21/h2-9,12,21,30H,10-11,13-14H2,1H3.
What are the key properties of 1-(2-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-(2-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-(2-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 70368801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).