(1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H24F3N2O3+ — CID 7674757

IUPAC(1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccccc2O)C1
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)33-20-7-5-17(6-8-20)21-9-10-22-19-11-16(13-30(22)24(21)32)12-29(15-19)14-18-3-1-2-4-23(18)31/h1-10,16,19,31H,11-15H2/p+1/t16-,19+/m0/s1
InChIKeyWXRICKVTFSKTBP-QFBILLFUSA-O
MW457.47 g/mol
LogP3.32
Rot. Bonds4

About (1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7674757) has the molecular formula C25H24F3N2O3+ and a molecular weight of 457.47 g/mol. Its IUPAC name is (1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7674757
Molecular FormulaC25H24F3N2O3+
Molecular Weight457.47 g/mol
Exact Mass457.17
IUPAC Name(1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccccc2O)C1
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)33-20-7-5-17(6-8-20)21-9-10-22-19-11-16(13-30(22)24(21)32)12-29(15-19)14-18-3-1-2-4-23(18)31/h1-10,16,19,31H,11-15H2/p+1/t16-,19+/m0/s1
InChIKeyWXRICKVTFSKTBP-QFBILLFUSA-O
XLogP3.32
TPSA55.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7674748
(1S,9S)-11-[(2-hydroxyphenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7429529
(1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533537
11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523004
(1R,9R)-11-(thiophene-2-carbonyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163031932
(1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11912434
(1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144064
(1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7156379
(1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7672692
3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 11912164
(1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162862050
(1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424494

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7674757) is (1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccccc2O)C1.
What is the InChIKey of (1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WXRICKVTFSKTBP-QFBILLFUSA-O. The full InChI is InChI=1S/C25H23F3N2O3/c26-25(27,28)33-20-7-5-17(6-8-20)21-9-10-22-19-11-16(13-30(22)24(21)32)12-29(15-19)14-18-3-1-2-4-23(18)31/h1-10,16,19,31H,11-15H2/p+1/t16-,19+/m0/s1.
What are the key properties of (1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 457.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7674757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).