(4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one

C13H15NO3 — CID 70435411

IUPAC(4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one
SMILESCOc1cccc2c1C[C@@H]1NC(=O)CO[C@H]1C2
InChIInChI=1S/C13H15NO3/c1-16-11-4-2-3-8-5-12-10(6-9(8)11)14-13(15)7-17-12/h2-4,10,12H,5-7H2,1H3,(H,14,15)/t10-,12-/m0/s1
InChIKeyFQLBDSBPAYABFO-JQWIXIFHSA-N
MW233.27 g/mol
LogP0.68
Rot. Bonds1

About (4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one

(4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one (PubChem CID 70435411) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one.

Molecular Properties

Compound Name(4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one
PubChem CID70435411
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one
SMILESCOc1cccc2c1C[C@@H]1NC(=O)CO[C@H]1C2
InChIInChI=1S/C13H15NO3/c1-16-11-4-2-3-8-5-12-10(6-9(8)11)14-13(15)7-17-12/h2-4,10,12H,5-7H2,1H3,(H,14,15)/t10-,12-/m0/s1
InChIKeyFQLBDSBPAYABFO-JQWIXIFHSA-N
XLogP0.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one?
The IUPAC name of (4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one (CID 70435411) is (4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one.
What is the SMILES notation for (4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one?
The canonical SMILES for (4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one is COc1cccc2c1C[C@@H]1NC(=O)CO[C@H]1C2.
What is the InChIKey of (4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one?
The InChIKey is FQLBDSBPAYABFO-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H15NO3/c1-16-11-4-2-3-8-5-12-10(6-9(8)11)14-13(15)7-17-12/h2-4,10,12H,5-7H2,1H3,(H,14,15)/t10-,12-/m0/s1.
What are the key properties of (4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one?
(4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one has a molecular weight of 233.27 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one is sourced from PubChem (CID 70435411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).