(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C15H22N2O4 — CID 167516289

IUPAC(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2ccc(OCCC(C)(C)O)cc21
InChIInChI=1S/C15H22N2O4/c1-15(2,19)6-7-20-10-4-5-13-12(8-10)17(3)14(18)11(16)9-21-13/h4-5,8,11,19H,6-7,9,16H2,1-3H3/t11-/m0/s1
InChIKeyVBYCDVKLRBAUJZ-NSHDSACASA-N
MW294.35 g/mol
LogP0.91
Rot. Bonds4

About (3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 167516289) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID167516289
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2ccc(OCCC(C)(C)O)cc21
InChIInChI=1S/C15H22N2O4/c1-15(2,19)6-7-20-10-4-5-13-12(8-10)17(3)14(18)11(16)9-21-13/h4-5,8,11,19H,6-7,9,16H2,1-3H3/t11-/m0/s1
InChIKeyVBYCDVKLRBAUJZ-NSHDSACASA-N
XLogP0.91
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 167516289) is (3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N)COc2ccc(OCCC(C)(C)O)cc21.
What is the InChIKey of (3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is VBYCDVKLRBAUJZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,19)6-7-20-10-4-5-13-12(8-10)17(3)14(18)11(16)9-21-13/h4-5,8,11,19H,6-7,9,16H2,1-3H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 294.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 167516289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).