[(1S,9S)-6-[2-(4-methyl-3-pyridinyl)ethynyl]-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

C26H24F3N3O2 — CID 171761383

IUPAC[(1S,9S)-6-[2-(4-methyl-3-pyridinyl)ethynyl]-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
SMILESCc1ccncc1C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1
InChIInChI=1S/C26H24F3N3O2/c1-16-4-9-30-11-17(16)2-3-18-12-31-13-20-21-10-19(34-22(18)20)14-32(21)23(33)24-5-7-25(15-24,8-6-24)26(27,28)29/h4,9,11-13,19,21H,5-8,10,14-15H2,1H3/t19-,21-,24?,25?/m0/s1
InChIKeyKUHGEHHQIIZYNR-MJWCVAKGSA-N
MW467.49 g/mol
LogP4.73
Rot. Bonds1

About [(1S,9S)-6-[2-(4-methyl-3-pyridinyl)ethynyl]-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-(4-methyl-3-pyridinyl)ethynyl]-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 171761383) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is [(1S,9S)-6-[2-(4-methyl-3-pyridinyl)ethynyl]-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-(4-methyl-3-pyridinyl)ethynyl]-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 CID171761383
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Name[(1S,9S)-6-[2-(4-methyl-3-pyridinyl)ethynyl]-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
SMILESCc1ccncc1C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1
InChIInChI=1S/C26H24F3N3O2/c1-16-4-9-30-11-17(16)2-3-18-12-31-13-20-21-10-19(34-22(18)20)14-32(21)23(33)24-5-7-25(15-24,8-6-24)26(27,28)29/h4,9,11-13,19,21H,5-8,10,14-15H2,1H3/t19-,21-,24?,25?/m0/s1
InChIKeyKUHGEHHQIIZYNR-MJWCVAKGSA-N
XLogP4.73
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,9S)-6-[2-(4-methyl-3-pyridinyl)ethynyl]-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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Related Compounds

[(1S,9S)-6-(2-cyclopropylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methanone
CID 166099892
[(1S,9S)-6-(2-pyrazin-2-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 166099895
[(1S,9S)-6-ethynyl-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 166099898
[(1S,9S)-6-bromo-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
CID 166099901
[(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
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-phenylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
CID 166099927
[(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone
CID 166099930
(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-(2-phenylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone
CID 166099931
[(1S,9S)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methanone
CID 166099943
(1S,9S)-11-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 166099947
[(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
CID 166099956
[(1S,9S)-6-bromo-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methanone
CID 166099962

Frequently Asked Questions

What is the IUPAC name of [(1S,9S)-6-[2-(4-methyl-3-pyridinyl)ethynyl]-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-(4-methyl-3-pyridinyl)ethynyl]-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 171761383) is [(1S,9S)-6-[2-(4-methyl-3-pyridinyl)ethynyl]-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-(4-methyl-3-pyridinyl)ethynyl]-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-(4-methyl-3-pyridinyl)ethynyl]-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 Cc1ccncc1C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1.
What is the InChIKey of [(1S,9S)-6-[2-(4-methyl-3-pyridinyl)ethynyl]-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 KUHGEHHQIIZYNR-MJWCVAKGSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-16-4-9-30-11-17(16)2-3-18-12-31-13-20-21-10-19(34-22(18)20)14-32(21)23(33)24-5-7-25(15-24,8-6-24)26(27,28)29/h4,9,11-13,19,21H,5-8,10,14-15H2,1H3/t19-,21-,24?,25?/m0/s1.
What are the key properties of [(1S,9S)-6-[2-(4-methyl-3-pyridinyl)ethynyl]-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-(4-methyl-3-pyridinyl)ethynyl]-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 467.49 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S)-6-[2-(4-methyl-3-pyridinyl)ethynyl]-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 171761383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).