(2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one

C17H15NO4 — CID 129369145

IUPAC(2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one
SMILESC[C@@H]1Oc2ccccc2CN(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C17H15NO4/c1-11-17(19)18(9-12-4-2-3-5-14(12)22-11)13-6-7-15-16(8-13)21-10-20-15/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyVCZUFOPPXRUXOQ-NSHDSACASA-N
MW297.31 g/mol
LogP2.73
Rot. Bonds1

About (2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one

(2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one (PubChem CID 129369145) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name(2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one
PubChem CID129369145
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one
SMILESC[C@@H]1Oc2ccccc2CN(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C17H15NO4/c1-11-17(19)18(9-12-4-2-3-5-14(12)22-11)13-6-7-15-16(8-13)21-10-20-15/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyVCZUFOPPXRUXOQ-NSHDSACASA-N
XLogP2.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one?
The IUPAC name of (2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one (CID 129369145) is (2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for (2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for (2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one is C[C@@H]1Oc2ccccc2CN(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one?
The InChIKey is VCZUFOPPXRUXOQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H15NO4/c1-11-17(19)18(9-12-4-2-3-5-14(12)22-11)13-6-7-15-16(8-13)21-10-20-15/h2-8,11H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one?
(2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one has a molecular weight of 297.31 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 129369145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).