(8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C21H21NO2 — CID 44577117

IUPAC(8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1ccc(C2=C(c3ccccc3)C(=O)N3CCC[C@H]3C2)cc1
InChIInChI=1S/C21H21NO2/c1-24-18-11-9-15(10-12-18)19-14-17-8-5-13-22(17)21(23)20(19)16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3/t17-/m0/s1
InChIKeyKQFPTEUZYOCIGQ-KRWDZBQOSA-N
MW319.40 g/mol
LogP4.00
Rot. Bonds3

About (8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 44577117) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID44577117
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1ccc(C2=C(c3ccccc3)C(=O)N3CCC[C@H]3C2)cc1
InChIInChI=1S/C21H21NO2/c1-24-18-11-9-15(10-12-18)19-14-17-8-5-13-22(17)21(23)20(19)16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3/t17-/m0/s1
InChIKeyKQFPTEUZYOCIGQ-KRWDZBQOSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 44577117) is (8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is COc1ccc(C2=C(c3ccccc3)C(=O)N3CCC[C@H]3C2)cc1.
What is the InChIKey of (8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is KQFPTEUZYOCIGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21NO2/c1-24-18-11-9-15(10-12-18)19-14-17-8-5-13-22(17)21(23)20(19)16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 319.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 44577117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).