(3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one

C22H21NO2 — CID 138391814

IUPAC(3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one
SMILESO=C1O[C@@]2(C#Cc3ccccc3)CCCC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H21NO2/c24-21-23(17-19-11-5-2-6-12-19)20-13-7-8-15-22(20,25-21)16-14-18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13,15,17H2/t20-,22+/m0/s1
InChIKeyVQTUROFPFVPFHZ-RBBKRZOGSA-N
MW331.42 g/mol
LogP4.37
Rot. Bonds2

About (3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one

(3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one (PubChem CID 138391814) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one
PubChem CID138391814
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name(3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one
SMILESO=C1O[C@@]2(C#Cc3ccccc3)CCCC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H21NO2/c24-21-23(17-19-11-5-2-6-12-19)20-13-7-8-15-22(20,25-21)16-14-18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13,15,17H2/t20-,22+/m0/s1
InChIKeyVQTUROFPFVPFHZ-RBBKRZOGSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one?
The IUPAC name of (3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one (CID 138391814) is (3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one is O=C1O[C@@]2(C#Cc3ccccc3)CCCC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one?
The InChIKey is VQTUROFPFVPFHZ-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H21NO2/c24-21-23(17-19-11-5-2-6-12-19)20-13-7-8-15-22(20,25-21)16-14-18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13,15,17H2/t20-,22+/m0/s1.
What are the key properties of (3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one?
(3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one has a molecular weight of 331.42 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-benzyl-7a-(2-phenylethynyl)-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-2-one is sourced from PubChem (CID 138391814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).