ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate

C18H16F2N2O3 — CID 175232855

IUPACethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(F)cc2F)c2c(n1)[C@@H]1CC[C@@H](C2)O1
InChIInChI=1S/C18H16F2N2O3/c1-2-24-18(23)14-7-12(16-13(20)5-9(19)8-21-16)11-6-10-3-4-15(25-10)17(11)22-14/h5,7-8,10,15H,2-4,6H2,1H3/t10-,15-/m0/s1
InChIKeyVGFPOVGJTBIRET-BONVTDFDSA-N
MW346.33 g/mol
LogP3.37
Rot. Bonds3

About ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate

ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate (PubChem CID 175232855) has the molecular formula C18H16F2N2O3 and a molecular weight of 346.33 g/mol. Its IUPAC name is ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate
PubChem CID175232855
Molecular FormulaC18H16F2N2O3
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC Nameethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(F)cc2F)c2c(n1)[C@@H]1CC[C@@H](C2)O1
InChIInChI=1S/C18H16F2N2O3/c1-2-24-18(23)14-7-12(16-13(20)5-9(19)8-21-16)11-6-10-3-4-15(25-10)17(11)22-14/h5,7-8,10,15H,2-4,6H2,1H3/t10-,15-/m0/s1
InChIKeyVGFPOVGJTBIRET-BONVTDFDSA-N
XLogP3.37
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate with MolForge

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Related Compounds

ethyl (1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate
CID 134370886
4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 142316479
4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 134396449
1-[(6S,8R)-4-(3,5-difluoro-2-pyridinyl)-6-ethyl-8-methyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-2-yl]ethanone
CID 158442907
(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
CID 134370925
1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone
CID 158442906
(6S,8R)-4-(5-chloro-3-fluoro-2-pyridinyl)-8-ethyl-6-methyl-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide
CID 174021515
ethyl 11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate
CID 156721823
ethyl 5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
CID 134363816
(2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide;(2S)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide;ethyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl (2S)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;methane
CID 159224273
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675
ethyl 5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;methanol
CID 142316400

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate?
The IUPAC name of ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate (CID 175232855) is ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate.
What is the SMILES notation for ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate?
The canonical SMILES for ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate is CCOC(=O)c1cc(-c2ncc(F)cc2F)c2c(n1)[C@@H]1CC[C@@H](C2)O1.
What is the InChIKey of ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate?
The InChIKey is VGFPOVGJTBIRET-BONVTDFDSA-N. The full InChI is InChI=1S/C18H16F2N2O3/c1-2-24-18(23)14-7-12(16-13(20)5-9(19)8-21-16)11-6-10-3-4-15(25-10)17(11)22-14/h5,7-8,10,15H,2-4,6H2,1H3/t10-,15-/m0/s1.
What are the key properties of ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate?
ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate has a molecular weight of 346.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 175232855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).