[(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

C19H19FN2O2 — CID 166099943

IUPAC[(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
SMILESC#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C19H19FN2O2/c1-2-12-8-21-9-14-15-7-13(24-16(12)14)10-22(15)17(23)18-3-5-19(20,11-18)6-4-18/h1,8-9,13,15H,3-7,10-11H2/t13-,15-,18?,19?/m0/s1
InChIKeyARYJWSZJDMPSOS-DPNDIFQWSA-N
MW326.37 g/mol
LogP2.77
Rot. Bonds1

About [(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

[(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 (PubChem CID 166099943) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166099943
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name[(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
SMILESC#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C19H19FN2O2/c1-2-12-8-21-9-14-15-7-13(24-16(12)14)10-22(15)17(23)18-3-5-19(20,11-18)6-4-18/h1,8-9,13,15H,3-7,10-11H2/t13-,15-,18?,19?/m0/s1
InChIKeyARYJWSZJDMPSOS-DPNDIFQWSA-N
XLogP2.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(F)(CC2)C3)C1.
What is the InChIKey of [(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?
The InChIKey is ARYJWSZJDMPSOS-DPNDIFQWSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-2-12-8-21-9-14-15-7-13(24-16(12)14)10-22(15)17(23)18-3-5-19(20,11-18)6-4-18/h1,8-9,13,15H,3-7,10-11H2/t13-,15-,18?,19?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 326.37 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166099943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).