(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

C21H20F3N3O — CID 118044731

IUPAC(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
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)N1CC(F)(F)C1)c1nnc(-c3ccccc3F)cc12
InChIInChI=1S/C21H20F3N3O/c1-19(2)14-7-8-21(19,18(28)27-10-20(23,24)11-27)17-13(14)9-16(25-26-17)12-5-3-4-6-15(12)22/h3-6,9,14H,7-8,10-11H2,1-2H3/t14-,21+/m1/s1
InChIKeyIDLZMPSFXQFGRQ-SZNDQCEHSA-N
MW387.41 g/mol
LogP3.92
Rot. Bonds2

About (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

(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 (PubChem CID 118044731) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118044731
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name(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
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)N1CC(F)(F)C1)c1nnc(-c3ccccc3F)cc12
InChIInChI=1S/C21H20F3N3O/c1-19(2)14-7-8-21(19,18(28)27-10-20(23,24)11-27)17-13(14)9-16(25-26-17)12-5-3-4-6-15(12)22/h3-6,9,14H,7-8,10-11H2,1-2H3/t14-,21+/m1/s1
InChIKeyIDLZMPSFXQFGRQ-SZNDQCEHSA-N
XLogP3.92
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
azetidin-1-yl-[(8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545402
(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
[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 118044528
(3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone
CID 118056917
[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone
CID 118044909
(8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 134545457
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680
[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 118044950
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[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)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone?
The InChIKey is IDLZMPSFXQFGRQ-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-19(2)14-7-8-21(19,18(28)27-10-20(23,24)11-27)17-13(14)9-16(25-26-17)12-5-3-4-6-15(12)22/h3-6,9,14H,7-8,10-11H2,1-2H3/t14-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 387.41 g/mol, XLogP of 3.92, 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)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone is sourced from PubChem (CID 118044731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).