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

C18H17FN4O3 — CID 10959216

IUPACethyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
SMILESCCOC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C18H17FN4O3/c1-2-26-18(25)22-8-7-14-12(9-22)16-20-15(10-23(16)17(24)21-14)11-5-3-4-6-13(11)19/h3-6,10H,2,7-9H2,1H3,(H,21,24)
InChIKeyMTWDSEVOIVYRRL-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.34
Rot. Bonds2

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

ethyl 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 10959216) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is ethyl 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 Nameethyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
PubChem CID10959216
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Nameethyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
SMILESCCOC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C18H17FN4O3/c1-2-26-18(25)22-8-7-14-12(9-22)16-20-15(10-23(16)17(24)21-14)11-5-3-4-6-13(11)19/h3-6,10H,2,7-9H2,1H3,(H,21,24)
InChIKeyMTWDSEVOIVYRRL-UHFFFAOYSA-N
XLogP2.34
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(2-Fluorophenyl)-12-(pyridin-4-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 9976743
12-(Cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11047145
12-(3-Fluorobenzoyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 44364907
12-(2-Fluorobenzoyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 44364918
7-Methyl-2-phenylimidazo[1,2-a]pyrimidin-5-ol
CID 2763440
4-(2-Fluorophenyl)-12-(1-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 9843261
butyl N-[2-[5-[4-(2-methylpropyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 9902686
butyl N-[2-[5-(4-ethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 9944729
2-(2-Fluoro-phenyl)-8-pyridin-3-ylmethyl-6,7,8,9-tetrahydro-5H-1,3a,5,8-tetraaza-cyclopenta[a]naphthalen-4-one
CID 9951530
butyl N-[2-[5-(4-propylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 10268393
methyl 3-(4-fluorophenyl)-4H-imidazo[1,5-a]quinoxaline-5-carboxylate
CID 10496133
propan-2-yl 3-(4-fluorophenyl)-4H-imidazo[1,5-a]quinoxaline-5-carboxylate
CID 10569930

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate (CID 10959216) is ethyl 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 ethyl 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 ethyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate is CCOC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of ethyl 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 MTWDSEVOIVYRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-2-26-18(25)22-8-7-14-12(9-22)16-20-15(10-23(16)17(24)21-14)11-5-3-4-6-13(11)19/h3-6,10H,2,7-9H2,1H3,(H,21,24).
What are the key properties of ethyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate?
ethyl 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 356.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 10959216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).