[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone

C21H20F3N3O — CID 118056932

IUPAC[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESCC1=C2C=C(c3c(F)cccc3F)N=NC1[C@]1(C(=O)N3CC(F)C3)CC[C@H]2C1
InChIInChI=1S/C21H20F3N3O/c1-11-14-7-17(18-15(23)3-2-4-16(18)24)25-26-19(11)21(6-5-12(14)8-21)20(28)27-9-13(22)10-27/h2-4,7,12-13,19H,5-6,8-10H2,1H3/t12-,19?,21-/m0/s1
InChIKeyNMLSBILPIPBBSI-DYYNJQRZSA-N
MW387.41 g/mol
LogP4.44
Rot. Bonds2

About [(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone

[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone (PubChem CID 118056932) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is [(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone
PubChem CID118056932
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESCC1=C2C=C(c3c(F)cccc3F)N=NC1[C@]1(C(=O)N3CC(F)C3)CC[C@H]2C1
InChIInChI=1S/C21H20F3N3O/c1-11-14-7-17(18-15(23)3-2-4-16(18)24)25-26-19(11)21(6-5-12(14)8-21)20(28)27-9-13(22)10-27/h2-4,7,12-13,19H,5-6,8-10H2,1H3/t12-,19?,21-/m0/s1
InChIKeyNMLSBILPIPBBSI-DYYNJQRZSA-N
XLogP4.44
TPSA45.03 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 ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone?
The IUPAC name of [(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone (CID 118056932) is [(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone.
What is the SMILES notation for [(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone?
The canonical SMILES for [(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone is CC1=C2C=C(c3c(F)cccc3F)N=NC1[C@]1(C(=O)N3CC(F)C3)CC[C@H]2C1.
What is the InChIKey of [(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone?
The InChIKey is NMLSBILPIPBBSI-DYYNJQRZSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-11-14-7-17(18-15(23)3-2-4-16(18)24)25-26-19(11)21(6-5-12(14)8-21)20(28)27-9-13(22)10-27/h2-4,7,12-13,19H,5-6,8-10H2,1H3/t12-,19?,21-/m0/s1.
What are the key properties of [(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone?
[(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone has a molecular weight of 387.41 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-9-(2,6-difluorophenyl)-11-methyl-7,8-diazatricyclo[4.4.1.12,5]dodeca-1(11),7,9-trien-5-yl]-(3-fluoroazetidin-1-yl)methanone is sourced from PubChem (CID 118056932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).