[(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

C22H23FN2O2 — CID 166099892

IUPAC[(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
SMILESO=C(N1C[C@@H]2C[C@H]1c1cncc(C#CC3CC3)c1O2)C12CCC(F)(CC1)C2
InChIInChI=1S/C22H23FN2O2/c23-22-7-5-21(13-22,6-8-22)20(26)25-12-16-9-18(25)17-11-24-10-15(19(17)27-16)4-3-14-1-2-14/h10-11,14,16,18H,1-2,5-9,12-13H2/t16-,18-,21?,22?/m0/s1
InChIKeyQTMKHXNXWVZJPL-HDDMWFRZSA-N
MW366.44 g/mol
LogP3.55
Rot. Bonds1

About [(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

[(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 (PubChem CID 166099892) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166099892
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name[(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
SMILESO=C(N1C[C@@H]2C[C@H]1c1cncc(C#CC3CC3)c1O2)C12CCC(F)(CC1)C2
InChIInChI=1S/C22H23FN2O2/c23-22-7-5-21(13-22,6-8-22)20(26)25-12-16-9-18(25)17-11-24-10-15(19(17)27-16)4-3-14-1-2-14/h10-11,14,16,18H,1-2,5-9,12-13H2/t16-,18-,21?,22?/m0/s1
InChIKeyQTMKHXNXWVZJPL-HDDMWFRZSA-N
XLogP3.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(N1C[C@@H]2C[C@H]1c1cncc(C#CC3CC3)c1O2)C12CCC(F)(CC1)C2.
What is the InChIKey of [(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?
The InChIKey is QTMKHXNXWVZJPL-HDDMWFRZSA-N. The full InChI is InChI=1S/C22H23FN2O2/c23-22-7-5-21(13-22,6-8-22)20(26)25-12-16-9-18(25)17-11-24-10-15(19(17)27-16)4-3-14-1-2-14/h10-11,14,16,18H,1-2,5-9,12-13H2/t16-,18-,21?,22?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 366.44 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166099892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).