(1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one

C24H25NO — CID 3082922

IUPAC(1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one
SMILESC[C@@]12[C@H]3CC=C[C@@H]1N(C(c1ccccc1)c1ccccc1)C(=O)[C@@H]2CC3
InChIInChI=1S/C24H25NO/c1-24-19-13-8-14-21(24)25(23(26)20(24)16-15-19)22(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-12,14,19-22H,13,15-16H2,1H3/t19-,20-,21-,24-/m0/s1
InChIKeyCJVMFEWWYSIBSV-CIEVZJJWSA-N
MW343.47 g/mol
LogP4.98
Rot. Bonds3

About (1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one

(1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one (PubChem CID 3082922) has the molecular formula C24H25NO and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one.

Molecular Properties

Compound Name(1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one
PubChem CID3082922
Molecular FormulaC24H25NO
Molecular Weight343.47 g/mol
Exact Mass343.19
IUPAC Name(1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one
SMILESC[C@@]12[C@H]3CC=C[C@@H]1N(C(c1ccccc1)c1ccccc1)C(=O)[C@@H]2CC3
InChIInChI=1S/C24H25NO/c1-24-19-13-8-14-21(24)25(23(26)20(24)16-15-19)22(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-12,14,19-22H,13,15-16H2,1H3/t19-,20-,21-,24-/m0/s1
InChIKeyCJVMFEWWYSIBSV-CIEVZJJWSA-N
XLogP4.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one?
The IUPAC name of (1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one (CID 3082922) is (1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one.
What is the SMILES notation for (1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one?
The canonical SMILES for (1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one is C[C@@]12[C@H]3CC=C[C@@H]1N(C(c1ccccc1)c1ccccc1)C(=O)[C@@H]2CC3.
What is the InChIKey of (1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one?
The InChIKey is CJVMFEWWYSIBSV-CIEVZJJWSA-N. The full InChI is InChI=1S/C24H25NO/c1-24-19-13-8-14-21(24)25(23(26)20(24)16-15-19)22(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-12,14,19-22H,13,15-16H2,1H3/t19-,20-,21-,24-/m0/s1.
What are the key properties of (1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one?
(1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one has a molecular weight of 343.47 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,11S)-2-benzhydryl-11-methyl-2-azatricyclo[5.3.1.04,11]undec-9-en-3-one is sourced from PubChem (CID 3082922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).