(1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C16H14FN3O2 — CID 171761422

IUPAC(1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-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)C23CC(F)(C2)C3)C1
InChIInChI=1S/C16H14FN3O2/c17-16-6-15(7-16,8-16)14(21)20-5-10-1-12(20)11-4-19-3-9(2-18)13(11)22-10/h3-4,10,12H,1,5-8H2/t10-,12-,15?,16?/m0/s1
InChIKeyQVTHOPMNAWSATM-CXBGSUILSA-N
MW299.31 g/mol
LogP1.88
Rot. Bonds1

About (1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 171761422) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is (1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-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-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID171761422
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name(1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-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)C23CC(F)(C2)C3)C1
InChIInChI=1S/C16H14FN3O2/c17-16-6-15(7-16,8-16)14(21)20-5-10-1-12(20)11-4-19-3-9(2-18)13(11)22-10/h3-4,10,12H,1,5-8H2/t10-,12-,15?,16?/m0/s1
InChIKeyQVTHOPMNAWSATM-CXBGSUILSA-N
XLogP1.88
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-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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Related Compounds

(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
(1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761414
(1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 166099932
(1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761526
(1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761435
(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-(2-phenylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone
CID 166099931
tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
CID 166099936
(1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761565
(1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761594
(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone
CID 171761620
(1S,9S)-11-(3,3-difluoro-2,2-dimethylpentanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761582
1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
CID 171761592

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-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-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 171761422) is (1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-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-(3-fluorobicyclo[1.1.1]pentane-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-(3-fluorobicyclo[1.1.1]pentane-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)C23CC(F)(C2)C3)C1.
What is the InChIKey of (1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is QVTHOPMNAWSATM-CXBGSUILSA-N. The full InChI is InChI=1S/C16H14FN3O2/c17-16-6-15(7-16,8-16)14(21)20-5-10-1-12(20)11-4-19-3-9(2-18)13(11)22-10/h3-4,10,12H,1,5-8H2/t10-,12-,15?,16?/m0/s1.
What are the key properties of (1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-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 299.31 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-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 171761422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).