(4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one

C16H19NO3 — CID 101487790

IUPAC(4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one
SMILESO=C1CC[C@]2(O)C[C@@H](O)C=C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C16H19NO3/c18-13-6-7-14-16(20,10-13)9-8-15(19)17(14)11-12-4-2-1-3-5-12/h1-7,13-14,18,20H,8-11H2/t13-,14-,16-/m0/s1
InChIKeyTWCSFJAOHPQOAB-DZKIICNBSA-N
MW273.33 g/mol
LogP1.23
Rot. Bonds2

About (4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one

(4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one (PubChem CID 101487790) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one.

Molecular Properties

Compound Name(4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one
PubChem CID101487790
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one
SMILESO=C1CC[C@]2(O)C[C@@H](O)C=C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C16H19NO3/c18-13-6-7-14-16(20,10-13)9-8-15(19)17(14)11-12-4-2-1-3-5-12/h1-7,13-14,18,20H,8-11H2/t13-,14-,16-/m0/s1
InChIKeyTWCSFJAOHPQOAB-DZKIICNBSA-N
XLogP1.23
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one?
The IUPAC name of (4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one (CID 101487790) is (4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one.
What is the SMILES notation for (4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one?
The canonical SMILES for (4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one is O=C1CC[C@]2(O)C[C@@H](O)C=C[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one?
The InChIKey is TWCSFJAOHPQOAB-DZKIICNBSA-N. The full InChI is InChI=1S/C16H19NO3/c18-13-6-7-14-16(20,10-13)9-8-15(19)17(14)11-12-4-2-1-3-5-12/h1-7,13-14,18,20H,8-11H2/t13-,14-,16-/m0/s1.
What are the key properties of (4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one?
(4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one has a molecular weight of 273.33 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aS)-1-benzyl-4a,6-dihydroxy-4,5,6,8a-tetrahydro-3H-quinolin-2-one is sourced from PubChem (CID 101487790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).