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

C24H19F4N3O4 — CID 70368502

IUPAC1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(N1CN(C2c3ccccc3COc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C24H19F4N3O4/c1-13(24(26,27)28)29-12-31(30-10-9-18(32)21(33)20(30)23(29)34)19-15-6-3-2-5-14(15)11-35-22-16(19)7-4-8-17(22)25/h2-10,13,19,33H,11-12H2,1H3
InChIKeyACHPZSSEIASPQC-UHFFFAOYSA-N
MW489.43 g/mol
LogP3.68
Rot. Bonds2

About 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-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-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368502) has the molecular formula C24H19F4N3O4 and a molecular weight of 489.43 g/mol. Its IUPAC name is 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-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-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368502
Molecular FormulaC24H19F4N3O4
Molecular Weight489.43 g/mol
Exact Mass489.13
IUPAC Name1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(N1CN(C2c3ccccc3COc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C24H19F4N3O4/c1-13(24(26,27)28)29-12-31(30-10-9-18(32)21(33)20(30)23(29)34)19-15-6-3-2-5-14(15)11-35-22-16(19)7-4-8-17(22)25/h2-10,13,19,33H,11-12H2,1H3
InChIKeyACHPZSSEIASPQC-UHFFFAOYSA-N
XLogP3.68
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-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-(1,1,1-trifluoropropan-2-yl)-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-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368502) is 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-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-(1,1,1-trifluoropropan-2-yl)-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-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(N1CN(C2c3ccccc3COc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F.
What is the InChIKey of 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is ACHPZSSEIASPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O4/c1-13(24(26,27)28)29-12-31(30-10-9-18(32)21(33)20(30)23(29)34)19-15-6-3-2-5-14(15)11-35-22-16(19)7-4-8-17(22)25/h2-10,13,19,33H,11-12H2,1H3.
What are the key properties of 1-(4-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-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-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 489.43 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).