(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine

C17H17F2N3 — CID 122683453

IUPAC(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
SMILESCC1(C)[C@@H]2CC[C@@]1(N)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C17H17F2N3/c1-16(2)10-6-7-17(16,20)15-9(10)8-13(21-22-15)14-11(18)4-3-5-12(14)19/h3-5,8,10H,6-7,20H2,1-2H3/t10-,17-/m1/s1
InChIKeyILYBGSDKLMMLRB-BMLIUANNSA-N
MW301.34 g/mol
LogP3.49
Rot. Bonds1

About (1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine

(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine (PubChem CID 122683453) has the molecular formula C17H17F2N3 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
PubChem CID122683453
Molecular FormulaC17H17F2N3
Molecular Weight301.34 g/mol
Exact Mass301.14
IUPAC Name(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
SMILESCC1(C)[C@@H]2CC[C@@]1(N)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C17H17F2N3/c1-16(2)10-6-7-17(16,20)15-9(10)8-13(21-22-15)14-11(18)4-3-5-12(14)19/h3-5,8,10H,6-7,20H2,1-2H3/t10-,17-/m1/s1
InChIKeyILYBGSDKLMMLRB-BMLIUANNSA-N
XLogP3.49
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine?
The IUPAC name of (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) is (1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine.
What is the SMILES notation for (1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine?
The canonical SMILES for (1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine is CC1(C)[C@@H]2CC[C@@]1(N)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of (1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine?
The InChIKey is ILYBGSDKLMMLRB-BMLIUANNSA-N. The full InChI is InChI=1S/C17H17F2N3/c1-16(2)10-6-7-17(16,20)15-9(10)8-13(21-22-15)14-11(18)4-3-5-12(14)19/h3-5,8,10H,6-7,20H2,1-2H3/t10-,17-/m1/s1.
What are the key properties of (1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine?
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine has a molecular weight of 301.34 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine is sourced from PubChem (CID 122683453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).