1-(3,9-difluoro-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

C24H21F2N3O5 — CID 70368675

IUPAC1-(3,9-difluoro-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(C2c3cc(F)ccc3COc3cc(F)ccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H21F2N3O5/c1-33-9-8-27-13-29(28-7-6-19(30)23(31)22(28)24(27)32)21-17-5-4-16(26)11-20(17)34-12-14-2-3-15(25)10-18(14)21/h2-7,10-11,21,31H,8-9,12-13H2,1H3
InChIKeyVSHPSXJVLCZPMH-UHFFFAOYSA-N
MW469.44 g/mol
LogP2.51
Rot. Bonds4

About 1-(3,9-difluoro-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-(3,9-difluoro-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 70368675) has the molecular formula C24H21F2N3O5 and a molecular weight of 469.44 g/mol. Its IUPAC name is 1-(3,9-difluoro-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-(3,9-difluoro-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 CID70368675
Molecular FormulaC24H21F2N3O5
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Name1-(3,9-difluoro-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(C2c3cc(F)ccc3COc3cc(F)ccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H21F2N3O5/c1-33-9-8-27-13-29(28-7-6-19(30)23(31)22(28)24(27)32)21-17-5-4-16(26)11-20(17)34-12-14-2-3-15(25)10-18(14)21/h2-7,10-11,21,31H,8-9,12-13H2,1H3
InChIKeyVSHPSXJVLCZPMH-UHFFFAOYSA-N
XLogP2.51
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3,9-difluoro-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-(3,9-difluoro-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-(3,9-difluoro-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 70368675) is 1-(3,9-difluoro-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-(3,9-difluoro-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-(3,9-difluoro-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(C2c3cc(F)ccc3COc3cc(F)ccc32)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 1-(3,9-difluoro-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 VSHPSXJVLCZPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O5/c1-33-9-8-27-13-29(28-7-6-19(30)23(31)22(28)24(27)32)21-17-5-4-16(26)11-20(17)34-12-14-2-3-15(25)10-18(14)21/h2-7,10-11,21,31H,8-9,12-13H2,1H3.
What are the key properties of 1-(3,9-difluoro-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-(3,9-difluoro-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 469.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-difluoro-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 70368675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).