benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate

C24H21FN4O3 — CID 146160700

IUPACbenzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate
SMILESCCn1c2c(c(=O)n3nc(-c4ccc(F)cc4)cc13)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C24H21FN4O3/c1-2-28-21-14-27(24(31)32-15-16-6-4-3-5-7-16)13-19(21)23(30)29-22(28)12-20(26-29)17-8-10-18(25)11-9-17/h3-12H,2,13-15H2,1H3
InChIKeyJAXIGYIVFJPQIO-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.97
Rot. Bonds4

About benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate

benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate (PubChem CID 146160700) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate.

Molecular Properties

Compound Namebenzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate
PubChem CID146160700
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Namebenzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate
SMILESCCn1c2c(c(=O)n3nc(-c4ccc(F)cc4)cc13)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C24H21FN4O3/c1-2-28-21-14-27(24(31)32-15-16-6-4-3-5-7-16)13-19(21)23(30)29-22(28)12-20(26-29)17-8-10-18(25)11-9-17/h3-12H,2,13-15H2,1H3
InChIKeyJAXIGYIVFJPQIO-UHFFFAOYSA-N
XLogP3.97
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate with MolForge

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Related Compounds

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CID 89099571
benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate
CID 130430825
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate
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CID 54056276
benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
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Frequently Asked Questions

What is the IUPAC name of benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate?
The IUPAC name of benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate (CID 146160700) is benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate.
What is the SMILES notation for benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate?
The canonical SMILES for benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate is CCn1c2c(c(=O)n3nc(-c4ccc(F)cc4)cc13)CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate?
The InChIKey is JAXIGYIVFJPQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-2-28-21-14-27(24(31)32-15-16-6-4-3-5-7-16)13-19(21)23(30)29-22(28)12-20(26-29)17-8-10-18(25)11-9-17/h3-12H,2,13-15H2,1H3.
What are the key properties of benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate?
benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate has a molecular weight of 432.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate is sourced from PubChem (CID 146160700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).