ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate

C14H10F3N3O4 — CID 127026104

IUPACethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(oc3nc(C(F)(F)F)ccc32)c1=O
InChIInChI=1S/C14H10F3N3O4/c1-2-23-9(21)5-20-6-18-10-7-3-4-8(14(15,16)17)19-12(7)24-11(10)13(20)22/h3-4,6H,2,5H2,1H3
InChIKeyYCTJBFLAFJEPBS-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.12
Rot. Bonds3

About ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate

ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate (PubChem CID 127026104) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate
PubChem CID127026104
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Nameethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(oc3nc(C(F)(F)F)ccc32)c1=O
InChIInChI=1S/C14H10F3N3O4/c1-2-23-9(21)5-20-6-18-10-7-3-4-8(14(15,16)17)19-12(7)24-11(10)13(20)22/h3-4,6H,2,5H2,1H3
InChIKeyYCTJBFLAFJEPBS-UHFFFAOYSA-N
XLogP2.12
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate with MolForge

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Related Compounds

2-(2-Methyl-allyl)-6,7,8,9-tetrahydro-2H-11-oxa-2,4,10-triaza-benzo[b]fluoren-1-one
CID 4859124
2-Butyl-6,7,8,9-tetrahydro-2H-11-oxa-2,4,10-triaza-benzo[b]fluoren-1-one
CID 4885948
3-(3-phenylpropyl)-7,8,9,10-tetrahydropyrimido[4',5':4,5]furo[2,3-b]quinolin-4(3H)-one
CID 4894287
2-(3-Methyl-butyl)-6,7,8,9-tetrahydro-2H-11-oxa-2,4,10-triaza-benzo[b]fluoren-1-one
CID 4896393
(3-Amino-4,6-dimethylfuro[2,3-b]pyridin-2-yl)(4-fluorophenyl)methanone
CID 778172
9-dimethylamino-3-(4''-methyl-1''-cyclohexyl)-3H-1,3,6-triazafluoren-4-one
CID 11493585
Ethyl 3-amino-6-phenyl-4-(trifluoromethyl)furo(2,3-B)pyridine-2-carboxylate
CID 4457188
Methyl 3-amino-4,6-dimethylfuro[2,3-b]pyridine-2-carboxylate
CID 646778
2-(8,8-dimethyl-4-oxo-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-3(4H)-yl)-N-(4-methylphenyl)acetamide
CID 4885764
2-(8,8-Dimethyl-1-oxo-8,9-dihydro-1H,6H-7,11-dioxa-2,4,10-triaza-benzo[b]fluoren-2-yl)-N-m-tolyl-acetamide
CID 4885837
3-hexyl-7,8,9,10-tetrahydropyrimido[4',5':4,5]furo[2,3-b]quinolin-4(3H)-one
CID 4896248
N-(2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydropyrimido[4',5':4,5]furo[2,3-b]quinolin-3(4H)-yl)acetamide
CID 4970803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate?
The IUPAC name of ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate (CID 127026104) is ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate.
What is the SMILES notation for ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate?
The canonical SMILES for ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate is CCOC(=O)Cn1cnc2c(oc3nc(C(F)(F)F)ccc32)c1=O.
What is the InChIKey of ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate?
The InChIKey is YCTJBFLAFJEPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c1-2-23-9(21)5-20-6-18-10-7-3-4-8(14(15,16)17)19-12(7)24-11(10)13(20)22/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate?
ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate has a molecular weight of 341.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-oxo-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetate is sourced from PubChem (CID 127026104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).