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

C17H21NO2 — CID 15497988

IUPAC(4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
SMILESC[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)OC[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C17H21NO2/c1-12-8-9-15-11-20-18(17(19)16(15)13(12)2)10-14-6-4-3-5-7-14/h3-9,12-13,15-16H,10-11H2,1-2H3/t12-,13+,15-,16-/m0/s1
InChIKeyDDEIHVJGLJHUTO-XRGAULLZSA-N
MW271.36 g/mol
LogP3.03
Rot. Bonds2

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

(4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one (PubChem CID 15497988) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one.

Molecular Properties

Compound Name(4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
PubChem CID15497988
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
SMILESC[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)OC[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C17H21NO2/c1-12-8-9-15-11-20-18(17(19)16(15)13(12)2)10-14-6-4-3-5-7-14/h3-9,12-13,15-16H,10-11H2,1-2H3/t12-,13+,15-,16-/m0/s1
InChIKeyDDEIHVJGLJHUTO-XRGAULLZSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.03
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,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
The IUPAC name of (4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one (CID 15497988) is (4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one.
What is the SMILES notation for (4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
The canonical SMILES for (4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one is C[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)OC[C@@H]2C=C[C@@H]1C.
What is the InChIKey of (4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
The InChIKey is DDEIHVJGLJHUTO-XRGAULLZSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-8-9-15-11-20-18(17(19)16(15)13(12)2)10-14-6-4-3-5-7-14/h3-9,12-13,15-16H,10-11H2,1-2H3/t12-,13+,15-,16-/m0/s1.
What are the key properties of (4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
(4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one has a molecular weight of 271.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one is sourced from PubChem (CID 15497988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).