[(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

C23H20F3NO6S — CID 88880950

IUPAC[(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESC[C@@]12CC3[C@H]1[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc12)N3C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H20F3NO6S/c1-22-10-16-20(22)15(27(16)21(28)19-11-31-17-4-2-3-5-18(17)32-19)8-12-6-7-13(9-14(12)22)33-34(29,30)23(24,25)26/h2-7,9,15-16,19-20H,8,10-11H2,1H3/t15-,16?,19-,20-,22+/m1/s1
InChIKeyWCVABYLOSIPGCU-MMRHEVKVSA-N
MW495.48 g/mol
LogP3.17
Rot. Bonds3

About [(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

[(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (PubChem CID 88880950) has the molecular formula C23H20F3NO6S and a molecular weight of 495.48 g/mol. Its IUPAC name is [(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
PubChem CID88880950
Molecular FormulaC23H20F3NO6S
Molecular Weight495.48 g/mol
Exact Mass495.10
IUPAC Name[(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESC[C@@]12CC3[C@H]1[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc12)N3C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H20F3NO6S/c1-22-10-16-20(22)15(27(16)21(28)19-11-31-17-4-2-3-5-18(17)32-19)8-12-6-7-13(9-14(12)22)33-34(29,30)23(24,25)26/h2-7,9,15-16,19-20H,8,10-11H2,1H3/t15-,16?,19-,20-,22+/m1/s1
InChIKeyWCVABYLOSIPGCU-MMRHEVKVSA-N
XLogP3.17
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone
CID 123170030
cyclopentyl-[(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]methanone
CID 70666538
[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate
CID 139602273
2,3-dihydro-1,4-benzodioxin-3-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595621
2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 122255234
[(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone
CID 70666605
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate
CID 131740216
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (CID 88880950) is [(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is C[C@@]12CC3[C@H]1[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc12)N3C(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of [(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The InChIKey is WCVABYLOSIPGCU-MMRHEVKVSA-N. The full InChI is InChI=1S/C23H20F3NO6S/c1-22-10-16-20(22)15(27(16)21(28)19-11-31-17-4-2-3-5-18(17)32-19)8-12-6-7-13(9-14(12)22)33-34(29,30)23(24,25)26/h2-7,9,15-16,19-20H,8,10-11H2,1H3/t15-,16?,19-,20-,22+/m1/s1.
What are the key properties of [(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
[(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate has a molecular weight of 495.48 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,13S)-10-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88880950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).