ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate

C15H15F2N3O3 — CID 161064173

IUPACethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate
SMILESCCOC(=O)c1cnn2cc3c(nc12)CC1(CO3)CC(F)(F)C1
InChIInChI=1S/C15H15F2N3O3/c1-2-22-13(21)9-4-18-20-5-11-10(19-12(9)20)3-14(8-23-11)6-15(16,17)7-14/h4-5H,2-3,6-8H2,1H3
InChIKeyUDUGAZDYERCALV-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.26
Rot. Bonds2

About ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate

ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate (PubChem CID 161064173) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate.

Molecular Properties

Compound Nameethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate
PubChem CID161064173
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC Nameethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate
SMILESCCOC(=O)c1cnn2cc3c(nc12)CC1(CO3)CC(F)(F)C1
InChIInChI=1S/C15H15F2N3O3/c1-2-22-13(21)9-4-18-20-5-11-10(19-12(9)20)3-14(8-23-11)6-15(16,17)7-14/h4-5H,2-3,6-8H2,1H3
InChIKeyUDUGAZDYERCALV-UHFFFAOYSA-N
XLogP2.26
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate with MolForge

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Related Compounds

ethyl spiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,1'-cyclopentane]-4-carboxylate
CID 158815393
ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
CID 155425476
ethyl 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 45073325
ethyl 6-[(2R)-2-aminopropoxy]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155425580
ethyl 8-chloro-2-methylimidazo[1,2-b]pyridazine-7-carboxylate
CID 162494367
ethyl 6-(aminomethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 112706669
ethyl 6-fluoro-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155399805
ethyl 8-tert-butyl-2-methylimidazo[1,2-b]pyridazine-7-carboxylate
CID 162494483
ethyl 2-methyl-8-prop-1-en-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
CID 162494475
ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
CID 156662773
acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589568
ethyl 5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 122672896

Frequently Asked Questions

What is the IUPAC name of ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate?
The IUPAC name of ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate (CID 161064173) is ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate.
What is the SMILES notation for ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate?
The canonical SMILES for ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate is CCOC(=O)c1cnn2cc3c(nc12)CC1(CO3)CC(F)(F)C1.
What is the InChIKey of ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate?
The InChIKey is UDUGAZDYERCALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c1-2-22-13(21)9-4-18-20-5-11-10(19-12(9)20)3-14(8-23-11)6-15(16,17)7-14/h4-5H,2-3,6-8H2,1H3.
What are the key properties of ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate?
ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate has a molecular weight of 323.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate is sourced from PubChem (CID 161064173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).