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

C21H21F2N3O — CID 134545402

IUPACazetidin-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
SMILESCC1(C)[C@@H]2CCC1(C(=O)N1CCC1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C21H21F2N3O/c1-20(2)13-7-8-21(20,19(27)26-9-4-10-26)18-12(13)11-16(24-25-18)17-14(22)5-3-6-15(17)23/h3,5-6,11,13H,4,7-10H2,1-2H3/t13-,21?/m1/s1
InChIKeyKKEQWTUFBRXHRB-ILRUXTBWSA-N
MW369.42 g/mol
LogP3.81
Rot. Bonds2

About 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

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 (PubChem CID 134545402) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameazetidin-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
PubChem CID134545402
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameazetidin-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
SMILESCC1(C)[C@@H]2CCC1(C(=O)N1CCC1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C21H21F2N3O/c1-20(2)13-7-8-21(20,19(27)26-9-4-10-26)18-12(13)11-16(24-25-18)17-14(22)5-3-6-15(17)23/h3,5-6,11,13H,4,7-10H2,1-2H3/t13-,21?/m1/s1
InChIKeyKKEQWTUFBRXHRB-ILRUXTBWSA-N
XLogP3.81
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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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
[(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
[(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
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
[(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
(1S,8S)-N-cyclobutyl-5-(2,6-difluorophenyl)-N,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 118044856
(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
tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate
CID 118055580
(E)-1-[(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-(dimethylamino)-2-methylprop-2-en-1-one
CID 139432275
(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide
CID 134262412
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 122683778

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@@H]2CCC1(C(=O)N1CCC1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 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?
The InChIKey is KKEQWTUFBRXHRB-ILRUXTBWSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-20(2)13-7-8-21(20,19(27)26-9-4-10-26)18-12(13)11-16(24-25-18)17-14(22)5-3-6-15(17)23/h3,5-6,11,13H,4,7-10H2,1-2H3/t13-,21?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 369.42 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134545402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).