(1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22ClN2OS+ — CID 7143964

IUPAC(1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2cccs2)C1
InChIInChI=1S/C22H21ClN2OS/c23-18-5-3-16(4-6-18)20-7-8-21-17-10-15(12-25(21)22(20)26)11-24(13-17)14-19-2-1-9-27-19/h1-9,15,17H,10-14H2/p+1/t15-,17+/m0/s1
InChIKeyHRKBUWFJGBXWPY-DOTOQJQBSA-O
MW397.95 g/mol
LogP3.43
Rot. Bonds3

About (1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7143964) has the molecular formula C22H22ClN2OS+ and a molecular weight of 397.95 g/mol. Its IUPAC name is (1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7143964
Molecular FormulaC22H22ClN2OS+
Molecular Weight397.95 g/mol
Exact Mass397.11
IUPAC Name(1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2cccs2)C1
InChIInChI=1S/C22H21ClN2OS/c23-18-5-3-16(4-6-18)20-7-8-21-17-10-15(12-25(21)22(20)26)11-24(13-17)14-19-2-1-9-27-19/h1-9,15,17H,10-14H2/p+1/t15-,17+/m0/s1
InChIKeyHRKBUWFJGBXWPY-DOTOQJQBSA-O
XLogP3.43
TPSA26.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 11885362
(1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7143965
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,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7143976
(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-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7674757
(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
(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144056
5-(furan-2-yl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133932
(1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 28990637
(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
(1R,9R)-11-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162876192

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7143964) is (1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2cccs2)C1.
What is the InChIKey of (1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HRKBUWFJGBXWPY-DOTOQJQBSA-O. The full InChI is InChI=1S/C22H21ClN2OS/c23-18-5-3-16(4-6-18)20-7-8-21-17-10-15(12-25(21)22(20)26)11-24(13-17)14-19-2-1-9-27-19/h1-9,15,17H,10-14H2/p+1/t15-,17+/m0/s1.
What are the key properties of (1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 397.95 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7143964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).