8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C17H14F3NO5 — CID 156667005

IUPAC8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(CCC(O)O)cc21
InChIInChI=1S/C17H14F3NO5/c18-17(19,20)26-10-3-5-14-12(8-10)21-16(24)11-7-9(2-6-15(22)23)1-4-13(11)25-14/h1,3-5,7-8,15,22-23H,2,6H2,(H,21,24)
InChIKeyAYPRWODBJYOOOA-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.19
Rot. Bonds4

About 8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 156667005) has the molecular formula C17H14F3NO5 and a molecular weight of 369.30 g/mol. Its IUPAC name is 8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID156667005
Molecular FormulaC17H14F3NO5
Molecular Weight369.30 g/mol
Exact Mass369.08
IUPAC Name8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(CCC(O)O)cc21
InChIInChI=1S/C17H14F3NO5/c18-17(19,20)26-10-3-5-14-12(8-10)21-16(24)11-7-9(2-6-15(22)23)1-4-13(11)25-14/h1,3-5,7-8,15,22-23H,2,6H2,(H,21,24)
InChIKeyAYPRWODBJYOOOA-UHFFFAOYSA-N
XLogP3.19
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 156667005) is 8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(CCC(O)O)cc21.
What is the InChIKey of 8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is AYPRWODBJYOOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5/c18-17(19,20)26-10-3-5-14-12(8-10)21-16(24)11-7-9(2-6-15(22)23)1-4-13(11)25-14/h1,3-5,7-8,15,22-23H,2,6H2,(H,21,24).
What are the key properties of 8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 369.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 156667005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).