3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C31H26FN3O3 — CID 163595003

IUPAC3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCc1cc2c(cc1F)C1(N3CN(Cc4ccccc4)C(=O)c4c(O)c(=O)ccn43)c3ccccc3CC1C2
InChIInChI=1S/C31H26FN3O3/c1-19-13-22-15-23-14-21-9-5-6-10-24(21)31(23,25(22)16-26(19)32)35-18-33(17-20-7-3-2-4-8-20)30(38)28-29(37)27(36)11-12-34(28)35/h2-13,16,23,37H,14-15,17-18H2,1H3
InChIKeyMCBWKGOWQAXRKG-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.23
Rot. Bonds3

About 3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 163595003) has the molecular formula C31H26FN3O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID163595003
Molecular FormulaC31H26FN3O3
Molecular Weight507.57 g/mol
Exact Mass507.20
IUPAC Name3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCc1cc2c(cc1F)C1(N3CN(Cc4ccccc4)C(=O)c4c(O)c(=O)ccn43)c3ccccc3CC1C2
InChIInChI=1S/C31H26FN3O3/c1-19-13-22-15-23-14-21-9-5-6-10-24(21)31(23,25(22)16-26(19)32)35-18-33(17-20-7-3-2-4-8-20)30(38)28-29(37)27(36)11-12-34(28)35/h2-13,16,23,37H,14-15,17-18H2,1H3
InChIKeyMCBWKGOWQAXRKG-UHFFFAOYSA-N
XLogP4.23
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 163595003) is 3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is Cc1cc2c(cc1F)C1(N3CN(Cc4ccccc4)C(=O)c4c(O)c(=O)ccn43)c3ccccc3CC1C2.
What is the InChIKey of 3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is MCBWKGOWQAXRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O3/c1-19-13-22-15-23-14-21-9-5-6-10-24(21)31(23,25(22)16-26(19)32)35-18-33(17-20-7-3-2-4-8-20)30(38)28-29(37)27(36)11-12-34(28)35/h2-13,16,23,37H,14-15,17-18H2,1H3.
What are the key properties of 3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 507.57 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 163595003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).