azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone

C21H21F2N3O — CID 118056900

IUPACazetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone
SMILESCC1=C2C=C(c3c(F)cccc3F)N=NC1[C@]1(C(=O)N3CCC3)CC[C@H]2C1
InChIInChI=1S/C21H21F2N3O/c1-12-14-10-17(18-15(22)4-2-5-16(18)23)24-25-19(12)21(7-6-13(14)11-21)20(27)26-8-3-9-26/h2,4-5,10,13,19H,3,6-9,11H2,1H3/t13-,19?,21-/m0/s1
InChIKeySOYWUTYKTGZBHR-CRWSDSFCSA-N
MW369.42 g/mol
LogP4.49
Rot. Bonds2

About azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone

azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone (PubChem CID 118056900) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone
PubChem CID118056900
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameazetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone
SMILESCC1=C2C=C(c3c(F)cccc3F)N=NC1[C@]1(C(=O)N3CCC3)CC[C@H]2C1
InChIInChI=1S/C21H21F2N3O/c1-12-14-10-17(18-15(22)4-2-5-16(18)23)24-25-19(12)21(7-6-13(14)11-21)20(27)26-8-3-9-26/h2,4-5,10,13,19H,3,6-9,11H2,1H3/t13-,19?,21-/m0/s1
InChIKeySOYWUTYKTGZBHR-CRWSDSFCSA-N
XLogP4.49
TPSA45.03 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 ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone (CID 118056900) is azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone is CC1=C2C=C(c3c(F)cccc3F)N=NC1[C@]1(C(=O)N3CCC3)CC[C@H]2C1.
What is the InChIKey of azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone?
The InChIKey is SOYWUTYKTGZBHR-CRWSDSFCSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-12-14-10-17(18-15(22)4-2-5-16(18)23)24-25-19(12)21(7-6-13(14)11-21)20(27)26-8-3-9-26/h2,4-5,10,13,19H,3,6-9,11H2,1H3/t13-,19?,21-/m0/s1.
What are the key properties of azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone?
azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone has a molecular weight of 369.42 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]methanone is sourced from PubChem (CID 118056900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).