(4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one

C16H19NO2 — CID 15497976

IUPAC(4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
SMILESC[C@H]1C=C[C@H]2CON(Cc3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H19NO2/c1-12-7-8-14-11-19-17(16(18)15(14)9-12)10-13-5-3-2-4-6-13/h2-8,12,14-15H,9-11H2,1H3/t12-,14-,15-/m0/s1
InChIKeyWVEULFHABICFGX-QEJZJMRPSA-N
MW257.33 g/mol
LogP2.79
Rot. Bonds2

About (4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one

(4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one (PubChem CID 15497976) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one.

Molecular Properties

Compound Name(4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
PubChem CID15497976
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
SMILESC[C@H]1C=C[C@H]2CON(Cc3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H19NO2/c1-12-7-8-14-11-19-17(16(18)15(14)9-12)10-13-5-3-2-4-6-13/h2-8,12,14-15H,9-11H2,1H3/t12-,14-,15-/m0/s1
InChIKeyWVEULFHABICFGX-QEJZJMRPSA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
The IUPAC name of (4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one (CID 15497976) is (4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one.
What is the SMILES notation for (4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
The canonical SMILES for (4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one is C[C@H]1C=C[C@H]2CON(Cc3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of (4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
The InChIKey is WVEULFHABICFGX-QEJZJMRPSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12-7-8-14-11-19-17(16(18)15(14)9-12)10-13-5-3-2-4-6-13/h2-8,12,14-15H,9-11H2,1H3/t12-,14-,15-/m0/s1.
What are the key properties of (4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
(4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one has a molecular weight of 257.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one is sourced from PubChem (CID 15497976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).