(1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile

C19H20FN3O2 — CID 166099934

IUPAC(1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1OC[C@H]1CC[C@@H]2N1C(=O)C12CCC(F)(CC1)C2
InChIInChI=1S/C19H20FN3O2/c20-19-5-3-18(11-19,4-6-19)17(24)23-13-1-2-15(23)14-9-22-8-12(7-21)16(14)25-10-13/h8-9,13,15H,1-6,10-11H2/t13-,15+,18?,19?/m1/s1
InChIKeyQYFVJCGMEPVYNV-UTEOSNMTSA-N
MW341.39 g/mol
LogP3.05
Rot. Bonds1

About (1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile

(1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile (PubChem CID 166099934) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is (1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile
PubChem CID166099934
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name(1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1OC[C@H]1CC[C@@H]2N1C(=O)C12CCC(F)(CC1)C2
InChIInChI=1S/C19H20FN3O2/c20-19-5-3-18(11-19,4-6-19)17(24)23-13-1-2-15(23)14-9-22-8-12(7-21)16(14)25-10-13/h8-9,13,15H,1-6,10-11H2/t13-,15+,18?,19?/m1/s1
InChIKeyQYFVJCGMEPVYNV-UTEOSNMTSA-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,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of (1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile (CID 166099934) is (1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for (1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for (1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile is N#Cc1cncc2c1OC[C@H]1CC[C@@H]2N1C(=O)C12CCC(F)(CC1)C2.
What is the InChIKey of (1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is QYFVJCGMEPVYNV-UTEOSNMTSA-N. The full InChI is InChI=1S/C19H20FN3O2/c20-19-5-3-18(11-19,4-6-19)17(24)23-13-1-2-15(23)14-9-22-8-12(7-21)16(14)25-10-13/h8-9,13,15H,1-6,10-11H2/t13-,15+,18?,19?/m1/s1.
What are the key properties of (1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile?
(1S,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-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,10R)-13-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-8-oxa-4,13-diazatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 166099934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).