(3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole

C16H13NO — CID 15418190

IUPAC(3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
SMILESc1ccc(C2=NO[C@H]3c4ccccc4C[C@@H]23)cc1
InChIInChI=1S/C16H13NO/c1-2-6-11(7-3-1)15-14-10-12-8-4-5-9-13(12)16(14)18-17-15/h1-9,14,16H,10H2/t14-,16-/m0/s1
InChIKeyHAKVIJGZWVSZOJ-HOCLYGCPSA-N
MW235.29 g/mol
LogP3.33
Rot. Bonds1

About (3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole

(3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole (PubChem CID 15418190) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is (3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
PubChem CID15418190
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name(3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
SMILESc1ccc(C2=NO[C@H]3c4ccccc4C[C@@H]23)cc1
InChIInChI=1S/C16H13NO/c1-2-6-11(7-3-1)15-14-10-12-8-4-5-9-13(12)16(14)18-17-15/h1-9,14,16H,10H2/t14-,16-/m0/s1
InChIKeyHAKVIJGZWVSZOJ-HOCLYGCPSA-N
XLogP3.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole?
The IUPAC name of (3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole (CID 15418190) is (3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole.
What is the SMILES notation for (3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole?
The canonical SMILES for (3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole is c1ccc(C2=NO[C@H]3c4ccccc4C[C@@H]23)cc1.
What is the InChIKey of (3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole?
The InChIKey is HAKVIJGZWVSZOJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H13NO/c1-2-6-11(7-3-1)15-14-10-12-8-4-5-9-13(12)16(14)18-17-15/h1-9,14,16H,10H2/t14-,16-/m0/s1.
What are the key properties of (3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole?
(3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole has a molecular weight of 235.29 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole is sourced from PubChem (CID 15418190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).