(1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione

C17H21NO3 — CID 15497989

IUPAC(1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione
SMILESC[C@@H]1ON(Cc2ccccc2)C(=O)[C@@]2(C)CCC(=O)C[C@@H]12
InChIInChI=1S/C17H21NO3/c1-12-15-10-14(19)8-9-17(15,2)16(20)18(21-12)11-13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3/t12-,15-,17-/m0/s1
InChIKeyVVHVDWIXZTZYNW-NUTKFTJISA-N
MW287.36 g/mol
LogP2.72
Rot. Bonds2

About (1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione

(1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione (PubChem CID 15497989) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione.

Molecular Properties

Compound Name(1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione
PubChem CID15497989
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione
SMILESC[C@@H]1ON(Cc2ccccc2)C(=O)[C@@]2(C)CCC(=O)C[C@@H]12
InChIInChI=1S/C17H21NO3/c1-12-15-10-14(19)8-9-17(15,2)16(20)18(21-12)11-13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3/t12-,15-,17-/m0/s1
InChIKeyVVHVDWIXZTZYNW-NUTKFTJISA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione?
The IUPAC name of (1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione (CID 15497989) is (1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione.
What is the SMILES notation for (1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione?
The canonical SMILES for (1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione is C[C@@H]1ON(Cc2ccccc2)C(=O)[C@@]2(C)CCC(=O)C[C@@H]12.
What is the InChIKey of (1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione?
The InChIKey is VVHVDWIXZTZYNW-NUTKFTJISA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-15-10-14(19)8-9-17(15,2)16(20)18(21-12)11-13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3/t12-,15-,17-/m0/s1.
What are the key properties of (1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione?
(1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione has a molecular weight of 287.36 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione is sourced from PubChem (CID 15497989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).