(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone

C20H16F3N3O — CID 134545734

IUPAC(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
SMILESC=C1[C@@H]2CC[C@@]1(C(=O)N1CC(F)(F)C1)c1nnc(-c3ccccc3F)cc12
InChIInChI=1S/C20H16F3N3O/c1-11-12-6-7-20(11,18(27)26-9-19(22,23)10-26)17-14(12)8-16(24-25-17)13-4-2-3-5-15(13)21/h2-5,8,12H,1,6-7,9-10H2/t12-,20-/m0/s1
InChIKeyNUWCNFMMOLQBCA-YUNKPMOVSA-N
MW371.36 g/mol
LogP3.45
Rot. Bonds2

About (3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone

(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone (PubChem CID 134545734) has the molecular formula C20H16F3N3O and a molecular weight of 371.36 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
PubChem CID134545734
Molecular FormulaC20H16F3N3O
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
SMILESC=C1[C@@H]2CC[C@@]1(C(=O)N1CC(F)(F)C1)c1nnc(-c3ccccc3F)cc12
InChIInChI=1S/C20H16F3N3O/c1-11-12-6-7-20(11,18(27)26-9-19(22,23)10-26)17-14(12)8-16(24-25-17)13-4-2-3-5-15(13)21/h2-5,8,12H,1,6-7,9-10H2/t12-,20-/m0/s1
InChIKeyNUWCNFMMOLQBCA-YUNKPMOVSA-N
XLogP3.45
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone with MolForge

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 118044731
(3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone
CID 118056917
(3,3-difluoroazetidin-1-yl)-[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 123616324
(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane
CID 158271041
(8S)-5-(2-fluorophenyl)-11,11-dimethyl-N-(2-methylpropyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 134545770
methyl (8R,10R)-5-(2-fluorophenyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylate
CID 118044848
N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid
CID 123526075
2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile
CID 118044743
N-[(5S,8S)-5,8-diethyl-3-(2-fluorophenyl)-6,7-dihydro-5H-cinnolin-8-yl]-2-hydroxyacetamide
CID 144841664
3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline
CID 123747469
6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide
CID 135287904
(1S,8S)-5-(2-fluorophenyl)-1-(2-methoxyethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044682

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone (CID 134545734) is (3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone is C=C1[C@@H]2CC[C@@]1(C(=O)N1CC(F)(F)C1)c1nnc(-c3ccccc3F)cc12.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone?
The InChIKey is NUWCNFMMOLQBCA-YUNKPMOVSA-N. The full InChI is InChI=1S/C20H16F3N3O/c1-11-12-6-7-20(11,18(27)26-9-19(22,23)10-26)17-14(12)8-16(24-25-17)13-4-2-3-5-15(13)21/h2-5,8,12H,1,6-7,9-10H2/t12-,20-/m0/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone has a molecular weight of 371.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone is sourced from PubChem (CID 134545734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).