2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one

C27H28F4N4O2 — CID 176945383

IUPAC2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCC1(C)CC(c2ccc(C(N3CCC4(CCOCC4)C3=O)C(F)(F)F)cc2)c2cnc3cc(F)nn3c21
InChIInChI=1S/C27H28F4N4O2/c1-25(2)14-18(19-15-32-21-13-20(28)33-35(21)23(19)25)16-3-5-17(6-4-16)22(27(29,30)31)34-10-7-26(24(34)36)8-11-37-12-9-26/h3-6,13,15,18,22H,7-12,14H2,1-2H3
InChIKeyCAHIFFOYEKDSKO-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.31
Rot. Bonds3

About 2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one

2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 176945383) has the molecular formula C27H28F4N4O2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID176945383
Molecular FormulaC27H28F4N4O2
Molecular Weight516.54 g/mol
Exact Mass516.21
IUPAC Name2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCC1(C)CC(c2ccc(C(N3CCC4(CCOCC4)C3=O)C(F)(F)F)cc2)c2cnc3cc(F)nn3c21
InChIInChI=1S/C27H28F4N4O2/c1-25(2)14-18(19-15-32-21-13-20(28)33-35(21)23(19)25)16-3-5-17(6-4-16)22(27(29,30)31)34-10-7-26(24(34)36)8-11-37-12-9-26/h3-6,13,15,18,22H,7-12,14H2,1-2H3
InChIKeyCAHIFFOYEKDSKO-UHFFFAOYSA-N
XLogP5.31
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 176945383) is 2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one is CC1(C)CC(c2ccc(C(N3CCC4(CCOCC4)C3=O)C(F)(F)F)cc2)c2cnc3cc(F)nn3c21.
What is the InChIKey of 2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is CAHIFFOYEKDSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O2/c1-25(2)14-18(19-15-32-21-13-20(28)33-35(21)23(19)25)16-3-5-17(6-4-16)22(27(29,30)31)34-10-7-26(24(34)36)8-11-37-12-9-26/h3-6,13,15,18,22H,7-12,14H2,1-2H3.
What are the key properties of 2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 516.54 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-[4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 176945383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).