(4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one

C19H25NO2 — CID 42628569

IUPAC(4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one
SMILESO=C1CCC[C@@H]2[C@H](Cc3ccccc3)[C@@H](O)C[C@@H]3CCN1[C@@H]32
InChIInChI=1S/C19H25NO2/c21-17-12-14-9-10-20-18(22)8-4-7-15(19(14)20)16(17)11-13-5-2-1-3-6-13/h1-3,5-6,14-17,19,21H,4,7-12H2/t14-,15+,16-,17-,19-/m0/s1
InChIKeyBEZRAOWTQAZEJT-OREBXVKISA-N
MW299.41 g/mol
LogP2.63
Rot. Bonds2

About (4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one

(4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one (PubChem CID 42628569) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one.

Molecular Properties

Compound Name(4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one
PubChem CID42628569
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one
SMILESO=C1CCC[C@@H]2[C@H](Cc3ccccc3)[C@@H](O)C[C@@H]3CCN1[C@@H]32
InChIInChI=1S/C19H25NO2/c21-17-12-14-9-10-20-18(22)8-4-7-15(19(14)20)16(17)11-13-5-2-1-3-6-13/h1-3,5-6,14-17,19,21H,4,7-12H2/t14-,15+,16-,17-,19-/m0/s1
InChIKeyBEZRAOWTQAZEJT-OREBXVKISA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one?
The IUPAC name of (4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one (CID 42628569) is (4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one.
What is the SMILES notation for (4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one?
The canonical SMILES for (4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one is O=C1CCC[C@@H]2[C@H](Cc3ccccc3)[C@@H](O)C[C@@H]3CCN1[C@@H]32.
What is the InChIKey of (4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one?
The InChIKey is BEZRAOWTQAZEJT-OREBXVKISA-N. The full InChI is InChI=1S/C19H25NO2/c21-17-12-14-9-10-20-18(22)8-4-7-15(19(14)20)16(17)11-13-5-2-1-3-6-13/h1-3,5-6,14-17,19,21H,4,7-12H2/t14-,15+,16-,17-,19-/m0/s1.
What are the key properties of (4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one?
(4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one has a molecular weight of 299.41 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7S,8R,13S)-7-benzyl-6-hydroxy-1-azatricyclo[6.4.1.04,13]tridecan-12-one is sourced from PubChem (CID 42628569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).