(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

C18H18FN3O2 — CID 166099947

IUPAC(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
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C18H18FN3O2/c19-18-3-1-17(10-18,2-4-18)16(23)22-9-12-5-14(22)13-8-21-7-11(6-20)15(13)24-12/h7-8,12,14H,1-5,9-10H2/t12-,14-,17?,18?/m0/s1
InChIKeyVIYYIXHPUIMTBD-ISGHGUFCSA-N
MW327.36 g/mol
LogP2.66
Rot. Bonds1

About (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

(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 (PubChem CID 166099947) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166099947
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name(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
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C18H18FN3O2/c19-18-3-1-17(10-18,2-4-18)16(23)22-9-12-5-14(22)13-8-21-7-11(6-20)15(13)24-12/h7-8,12,14H,1-5,9-10H2/t12-,14-,17?,18?/m0/s1
InChIKeyVIYYIXHPUIMTBD-ISGHGUFCSA-N
XLogP2.66
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(F)(CC2)C3)C1.
What is the InChIKey of (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?
The InChIKey is VIYYIXHPUIMTBD-ISGHGUFCSA-N. The full InChI is InChI=1S/C18H18FN3O2/c19-18-3-1-17(10-18,2-4-18)16(23)22-9-12-5-14(22)13-8-21-7-11(6-20)15(13)24-12/h7-8,12,14H,1-5,9-10H2/t12-,14-,17?,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 327.36 g/mol, XLogP of 2.66, 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[2.2.1]heptane-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 166099947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).