1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone

C21H21FN4O2 — CID 169100863

IUPAC1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone
SMILESCC(=O)N1CC2(CCOCC2)c2c1cc(Cc1ccc(F)cc1)c1ncnn21
InChIInChI=1S/C21H21FN4O2/c1-14(27)25-12-21(6-8-28-9-7-21)19-18(25)11-16(20-23-13-24-26(19)20)10-15-2-4-17(22)5-3-15/h2-5,11,13H,6-10,12H2,1H3
InChIKeyGOHBAHDGNOTYJR-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.87
Rot. Bonds2

About 1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone

1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone (PubChem CID 169100863) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone.

Molecular Properties

Compound Name1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone
PubChem CID169100863
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone
SMILESCC(=O)N1CC2(CCOCC2)c2c1cc(Cc1ccc(F)cc1)c1ncnn21
InChIInChI=1S/C21H21FN4O2/c1-14(27)25-12-21(6-8-28-9-7-21)19-18(25)11-16(20-23-13-24-26(19)20)10-15-2-4-17(22)5-3-15/h2-5,11,13H,6-10,12H2,1H3
InChIKeyGOHBAHDGNOTYJR-UHFFFAOYSA-N
XLogP2.87
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone?
The IUPAC name of 1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone (CID 169100863) is 1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone.
What is the SMILES notation for 1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone?
The canonical SMILES for 1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone is CC(=O)N1CC2(CCOCC2)c2c1cc(Cc1ccc(F)cc1)c1ncnn21.
What is the InChIKey of 1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone?
The InChIKey is GOHBAHDGNOTYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14(27)25-12-21(6-8-28-9-7-21)19-18(25)11-16(20-23-13-24-26(19)20)10-15-2-4-17(22)5-3-15/h2-5,11,13H,6-10,12H2,1H3.
What are the key properties of 1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone?
1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone has a molecular weight of 380.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(4-fluorophenyl)methyl]spiro[1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-yl]ethanone is sourced from PubChem (CID 169100863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).