[(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone

C24H21F3N4O2 — CID 166099925

IUPAC[(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cncnc3)c1O2)C12CCC(C(F)(F)F)(CC1)C2
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)23-5-3-22(13-23,4-6-23)21(32)31-12-17-7-19(31)18-11-28-10-16(20(18)33-17)2-1-15-8-29-14-30-9-15/h8-11,14,17,19H,3-7,12-13H2/t17-,19-,22?,23?/m0/s1
InChIKeyLXYKQORZBNDVJA-YILSLVNCSA-N
MW454.45 g/mol
LogP3.82
Rot. Bonds1

About [(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone

[(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone (PubChem CID 166099925) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is [(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone.

Molecular Properties

Compound Name[(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
PubChem CID166099925
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name[(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cncnc3)c1O2)C12CCC(C(F)(F)F)(CC1)C2
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)23-5-3-22(13-23,4-6-23)21(32)31-12-17-7-19(31)18-11-28-10-16(20(18)33-17)2-1-15-8-29-14-30-9-15/h8-11,14,17,19H,3-7,12-13H2/t17-,19-,22?,23?/m0/s1
InChIKeyLXYKQORZBNDVJA-YILSLVNCSA-N
XLogP3.82
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
The IUPAC name of [(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone (CID 166099925) is [(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone.
What is the SMILES notation for [(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
The canonical SMILES for [(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone is O=C(N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cncnc3)c1O2)C12CCC(C(F)(F)F)(CC1)C2.
What is the InChIKey of [(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
The InChIKey is LXYKQORZBNDVJA-YILSLVNCSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-24(26,27)23-5-3-22(13-23,4-6-23)21(32)31-12-17-7-19(31)18-11-28-10-16(20(18)33-17)2-1-15-8-29-14-30-9-15/h8-11,14,17,19H,3-7,12-13H2/t17-,19-,22?,23?/m0/s1.
What are the key properties of [(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
[(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone has a molecular weight of 454.45 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone is sourced from PubChem (CID 166099925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).