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

C24H22FN3O4 — CID 70368669

IUPAC1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C2c3ccccc3COc3cc(F)ccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H22FN3O4/c1-14(2)26-13-28(27-10-9-19(29)23(30)22(27)24(26)31)21-17-6-4-3-5-15(17)12-32-20-11-16(25)7-8-18(20)21/h3-11,14,21,30H,12-13H2,1-2H3
InChIKeyHRKWCNVPGQXMOA-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.13
Rot. Bonds2

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

1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368669) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368669
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C2c3ccccc3COc3cc(F)ccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H22FN3O4/c1-14(2)26-13-28(27-10-9-19(29)23(30)22(27)24(26)31)21-17-6-4-3-5-15(17)12-32-20-11-16(25)7-8-18(20)21/h3-11,14,21,30H,12-13H2,1-2H3
InChIKeyHRKWCNVPGQXMOA-UHFFFAOYSA-N
XLogP3.13
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-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-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368669) is 1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(C)N1CN(C2c3ccccc3COc3cc(F)ccc32)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is HRKWCNVPGQXMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-14(2)26-13-28(27-10-9-19(29)23(30)22(27)24(26)31)21-17-6-4-3-5-15(17)12-32-20-11-16(25)7-8-18(20)21/h3-11,14,21,30H,12-13H2,1-2H3.
What are the key properties of 1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 435.46 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).