[(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-fluoropyrrolidin-1-yl)methanone

C22H22F3N3O — CID 118056955

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-fluoropyrrolidin-1-yl)methanone
SMILESCC1=C2C=C(c3c(F)cccc3F)N=NC1[C@]1(C(=O)N3CCC(F)C3)CC[C@H]2C1
InChIInChI=1S/C22H22F3N3O/c1-12-15-9-18(19-16(24)3-2-4-17(19)25)26-27-20(12)22(7-5-13(15)10-22)21(29)28-8-6-14(23)11-28/h2-4,9,13-14,20H,5-8,10-11H2,1H3/t13-,14?,20?,22-/m0/s1
InChIKeyJPUKXNFRHAQMDW-CCOFLLIDSA-N
MW401.43 g/mol
LogP4.83
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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)methanone (PubChem CID 118056955) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)methanone
PubChem CID118056955
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
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-fluoropyrrolidin-1-yl)methanone
SMILESCC1=C2C=C(c3c(F)cccc3F)N=NC1[C@]1(C(=O)N3CCC(F)C3)CC[C@H]2C1
InChIInChI=1S/C22H22F3N3O/c1-12-15-9-18(19-16(24)3-2-4-17(19)25)26-27-20(12)22(7-5-13(15)10-22)21(29)28-8-6-14(23)11-28/h2-4,9,13-14,20H,5-8,10-11H2,1H3/t13-,14?,20?,22-/m0/s1
InChIKeyJPUKXNFRHAQMDW-CCOFLLIDSA-N
XLogP4.83
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.83
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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)methanone (CID 118056955) 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-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)methanone is CC1=C2C=C(c3c(F)cccc3F)N=NC1[C@]1(C(=O)N3CCC(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-fluoropyrrolidin-1-yl)methanone?
The InChIKey is JPUKXNFRHAQMDW-CCOFLLIDSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-12-15-9-18(19-16(24)3-2-4-17(19)25)26-27-20(12)22(7-5-13(15)10-22)21(29)28-8-6-14(23)11-28/h2-4,9,13-14,20H,5-8,10-11H2,1H3/t13-,14?,20?,22-/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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)methanone has a molecular weight of 401.43 g/mol, XLogP of 4.83, 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-fluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 118056955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).