butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate

C20H21FN4O3 — CID 10927103

IUPACbutyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
SMILESCCCCOC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C20H21FN4O3/c1-2-3-10-28-20(27)24-9-8-16-14(11-24)18-22-17(12-25(18)19(26)23-16)13-6-4-5-7-15(13)21/h4-7,12H,2-3,8-11H2,1H3,(H,23,26)
InChIKeyRTHGKLYOGKIOJF-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.12
Rot. Bonds4

About butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate

butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate (PubChem CID 10927103) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
PubChem CID10927103
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Namebutyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
SMILESCCCCOC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C20H21FN4O3/c1-2-3-10-28-20(27)24-9-8-16-14(11-24)18-22-17(12-25(18)19(26)23-16)13-6-4-5-7-15(13)21/h4-7,12H,2-3,8-11H2,1H3,(H,23,26)
InChIKeyRTHGKLYOGKIOJF-UHFFFAOYSA-N
XLogP3.12
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate?
The IUPAC name of butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate (CID 10927103) is butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate.
What is the SMILES notation for butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate?
The canonical SMILES for butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate is CCCCOC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate?
The InChIKey is RTHGKLYOGKIOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-2-3-10-28-20(27)24-9-8-16-14(11-24)18-22-17(12-25(18)19(26)23-16)13-6-4-5-7-15(13)21/h4-7,12H,2-3,8-11H2,1H3,(H,23,26).
What are the key properties of butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate?
butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate is sourced from PubChem (CID 10927103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).