5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C35H30F3N3O3 — CID 171762123

IUPAC5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCCCOc1c2n(ccc1=O)N(C13C(=Cc4ccccc41)Cc1cc(F)c(F)cc13)CN(CCc1ccc(F)cc1)C2=O
InChIInChI=1S/C35H30F3N3O3/c1-2-3-16-44-33-31(42)13-15-40-32(33)34(43)39(14-12-22-8-10-26(36)11-9-22)21-41(40)35-25(17-23-6-4-5-7-27(23)35)18-24-19-29(37)30(38)20-28(24)35/h4-11,13,15,17,19-20H,2-3,12,14,16,18,21H2,1H3
InChIKeyOCFPPNFRYRCIMM-UHFFFAOYSA-N
MW597.64 g/mol
LogP5.94
Rot. Bonds8

About 5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 171762123) has the molecular formula C35H30F3N3O3 and a molecular weight of 597.64 g/mol. Its IUPAC name is 5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID171762123
Molecular FormulaC35H30F3N3O3
Molecular Weight597.64 g/mol
Exact Mass597.22
IUPAC Name5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCCCOc1c2n(ccc1=O)N(C13C(=Cc4ccccc41)Cc1cc(F)c(F)cc13)CN(CCc1ccc(F)cc1)C2=O
InChIInChI=1S/C35H30F3N3O3/c1-2-3-16-44-33-31(42)13-15-40-32(33)34(43)39(14-12-22-8-10-26(36)11-9-22)21-41(40)35-25(17-23-6-4-5-7-27(23)35)18-24-19-29(37)30(38)20-28(24)35/h4-11,13,15,17,19-20H,2-3,12,14,16,18,21H2,1H3
InChIKeyOCFPPNFRYRCIMM-UHFFFAOYSA-N
XLogP5.94
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-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 5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 171762123) is 5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CCCCOc1c2n(ccc1=O)N(C13C(=Cc4ccccc41)Cc1cc(F)c(F)cc13)CN(CCc1ccc(F)cc1)C2=O.
What is the InChIKey of 5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is OCFPPNFRYRCIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N3O3/c1-2-3-16-44-33-31(42)13-15-40-32(33)34(43)39(14-12-22-8-10-26(36)11-9-22)21-41(40)35-25(17-23-6-4-5-7-27(23)35)18-24-19-29(37)30(38)20-28(24)35/h4-11,13,15,17,19-20H,2-3,12,14,16,18,21H2,1H3.
What are the key properties of 5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 597.64 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1-(2,3-difluoro-10H-indeno[1,2-a]inden-4b-yl)-3-[2-(4-fluorophenyl)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 171762123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).