1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone

C15H13BrF3NO2 — CID 88880945

IUPAC1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
SMILESC[C@@]12CC3[C@H]1[C@@H](Cc1cc(Br)c(O)cc12)N3C(=O)C(F)(F)F
InChIInChI=1S/C15H13BrF3NO2/c1-14-5-10-12(14)9(20(10)13(22)15(17,18)19)3-6-2-8(16)11(21)4-7(6)14/h2,4,9-10,12,21H,3,5H2,1H3/t9-,10?,12-,14+/m1/s1
InChIKeyCPBDNUVXMYCMNX-IPDHXKBHSA-N
MW376.17 g/mol
LogP3.13
Rot. Bonds

About 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone

1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone (PubChem CID 88880945) has the molecular formula C15H13BrF3NO2 and a molecular weight of 376.17 g/mol. Its IUPAC name is 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
PubChem CID88880945
Molecular FormulaC15H13BrF3NO2
Molecular Weight376.17 g/mol
Exact Mass375.01
IUPAC Name1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
SMILESC[C@@]12CC3[C@H]1[C@@H](Cc1cc(Br)c(O)cc12)N3C(=O)C(F)(F)F
InChIInChI=1S/C15H13BrF3NO2/c1-14-5-10-12(14)9(20(10)13(22)15(17,18)19)3-6-2-8(16)11(21)4-7(6)14/h2,4,9-10,12,21H,3,5H2,1H3/t9-,10?,12-,14+/m1/s1
InChIKeyCPBDNUVXMYCMNX-IPDHXKBHSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone (CID 88880945) is 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone is C[C@@]12CC3[C@H]1[C@@H](Cc1cc(Br)c(O)cc12)N3C(=O)C(F)(F)F.
What is the InChIKey of 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The InChIKey is CPBDNUVXMYCMNX-IPDHXKBHSA-N. The full InChI is InChI=1S/C15H13BrF3NO2/c1-14-5-10-12(14)9(20(10)13(22)15(17,18)19)3-6-2-8(16)11(21)4-7(6)14/h2,4,9-10,12,21H,3,5H2,1H3/t9-,10?,12-,14+/m1/s1.
What are the key properties of 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone has a molecular weight of 376.17 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 88880945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).