(1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C19H20FN3O2 — CID 171761425

IUPAC(1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(F)(CC2)CC3)C1
InChIInChI=1S/C19H20FN3O2/c20-19-4-1-18(2-5-19,3-6-19)17(24)23-11-13-7-15(23)14-10-22-9-12(8-21)16(14)25-13/h9-10,13,15H,1-7,11H2/t13-,15-,18?,19?/m0/s1
InChIKeyMGHGCLUDODJUOG-DPNDIFQWSA-N
MW341.39 g/mol
LogP3.05
Rot. Bonds1

About (1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 171761425) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is (1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID171761425
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name(1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(F)(CC2)CC3)C1
InChIInChI=1S/C19H20FN3O2/c20-19-4-1-18(2-5-19,3-6-19)17(24)23-11-13-7-15(23)14-10-22-9-12(8-21)16(14)25-13/h9-10,13,15H,1-7,11H2/t13-,15-,18?,19?/m0/s1
InChIKeyMGHGCLUDODJUOG-DPNDIFQWSA-N
XLogP3.05
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of (1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 171761425) is (1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for (1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for (1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is N#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(F)(CC2)CC3)C1.
What is the InChIKey of (1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is MGHGCLUDODJUOG-DPNDIFQWSA-N. The full InChI is InChI=1S/C19H20FN3O2/c20-19-4-1-18(2-5-19,3-6-19)17(24)23-11-13-7-15(23)14-10-22-9-12(8-21)16(14)25-13/h9-10,13,15H,1-7,11H2/t13-,15-,18?,19?/m0/s1.
What are the key properties of (1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 341.39 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(4-fluorobicyclo[2.2.2]octane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 171761425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).