3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one

C11H11NO3 — CID 141496364

IUPAC3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one
SMILESO=C1OCC2CCOc3ccccc3N12
InChIInChI=1S/C11H11NO3/c13-11-12-8(7-15-11)5-6-14-10-4-2-1-3-9(10)12/h1-4,8H,5-7H2
InChIKeySYBSZCSFZWIFOU-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.79
Rot. Bonds

About 3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one

3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one (PubChem CID 141496364) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one.

Molecular Properties

Compound Name3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one
PubChem CID141496364
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one
SMILESO=C1OCC2CCOc3ccccc3N12
InChIInChI=1S/C11H11NO3/c13-11-12-8(7-15-11)5-6-14-10-4-2-1-3-9(10)12/h1-4,8H,5-7H2
InChIKeySYBSZCSFZWIFOU-UHFFFAOYSA-N
XLogP1.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(cyclopropylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 162792616
3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a][1,5]naphthyridin-1-one
CID 155652897
(6S)-9-acetyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529006
9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 162792707
2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-1-one
CID 18956119
(7aS)-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,5-dione
CID 10678335
4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid
CID 75529027
(6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529038
2-(1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide
CID 12858040
2-oxo-3-(2-propan-2-ylphenyl)-1,3-oxazinane-4-carbonitrile
CID 117010661
1-cyclohexyl-4H-3,1-benzoxazin-2-one;ethane
CID 54165833
1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
CID 10704740

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one?
The IUPAC name of 3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one (CID 141496364) is 3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one.
What is the SMILES notation for 3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one?
The canonical SMILES for 3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one is O=C1OCC2CCOc3ccccc3N12.
What is the InChIKey of 3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one?
The InChIKey is SYBSZCSFZWIFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-11-12-8(7-15-11)5-6-14-10-4-2-1-3-9(10)12/h1-4,8H,5-7H2.
What are the key properties of 3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one?
3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one has a molecular weight of 205.21 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-1-one is sourced from PubChem (CID 141496364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).