[(1S,9S)-6-(2-pyridin-3-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

C25H22F3N3O2 — CID 171761395

IUPAC[(1S,9S)-6-(2-pyridin-3-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#Cc3cccnc3)c1O2)C12CCC(C(F)(F)F)(CC1)C2
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)24-7-5-23(15-24,6-8-24)22(32)31-14-18-10-20(31)19-13-30-12-17(21(19)33-18)4-3-16-2-1-9-29-11-16/h1-2,9,11-13,18,20H,5-8,10,14-15H2/t18-,20-,23?,24?/m0/s1
InChIKeyBXRBMFDEYCBTCI-YMZJCOOUSA-N
MW453.46 g/mol
LogP4.42
Rot. Bonds1

About [(1S,9S)-6-(2-pyridin-3-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-pyridin-3-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 171761395) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is [(1S,9S)-6-(2-pyridin-3-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-pyridin-3-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 CID171761395
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name[(1S,9S)-6-(2-pyridin-3-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#Cc3cccnc3)c1O2)C12CCC(C(F)(F)F)(CC1)C2
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)24-7-5-23(15-24,6-8-24)22(32)31-14-18-10-20(31)19-13-30-12-17(21(19)33-18)4-3-16-2-1-9-29-11-16/h1-2,9,11-13,18,20H,5-8,10,14-15H2/t18-,20-,23?,24?/m0/s1
InChIKeyBXRBMFDEYCBTCI-YMZJCOOUSA-N
XLogP4.42
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.42
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-pyridin-3-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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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
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-quinoxalin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
CID 166099944
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,9S)-6-(2-pyridin-3-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-pyridin-3-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 171761395) is [(1S,9S)-6-(2-pyridin-3-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-pyridin-3-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-pyridin-3-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#Cc3cccnc3)c1O2)C12CCC(C(F)(F)F)(CC1)C2.
What is the InChIKey of [(1S,9S)-6-(2-pyridin-3-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 BXRBMFDEYCBTCI-YMZJCOOUSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)24-7-5-23(15-24,6-8-24)22(32)31-14-18-10-20(31)19-13-30-12-17(21(19)33-18)4-3-16-2-1-9-29-11-16/h1-2,9,11-13,18,20H,5-8,10,14-15H2/t18-,20-,23?,24?/m0/s1.
What are the key properties of [(1S,9S)-6-(2-pyridin-3-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-pyridin-3-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 453.46 g/mol, XLogP of 4.42, 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-pyridin-3-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 171761395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).