2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide

C23H20F3N3O4 — CID 118158980

IUPAC2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide
SMILESNC(=O)CN1Cc2cc(-c3cccc(C(O)CO)n3)ccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)15-5-7-21-18(9-15)29(11-22(27)32)10-14-8-13(4-6-20(14)33-21)16-2-1-3-17(28-16)19(31)12-30/h1-9,19,30-31H,10-12H2,(H2,27,32)
InChIKeyJWEWFBLIDVBDDL-UHFFFAOYSA-N
MW459.42 g/mol
LogP3.39
Rot. Bonds5

About 2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide

2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide (PubChem CID 118158980) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide.

Molecular Properties

Compound Name2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide
PubChem CID118158980
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide
SMILESNC(=O)CN1Cc2cc(-c3cccc(C(O)CO)n3)ccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)15-5-7-21-18(9-15)29(11-22(27)32)10-14-8-13(4-6-20(14)33-21)16-2-1-3-17(28-16)19(31)12-30/h1-9,19,30-31H,10-12H2,(H2,27,32)
InChIKeyJWEWFBLIDVBDDL-UHFFFAOYSA-N
XLogP3.39
TPSA108.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide?
The IUPAC name of 2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide (CID 118158980) is 2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide.
What is the SMILES notation for 2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide?
The canonical SMILES for 2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide is NC(=O)CN1Cc2cc(-c3cccc(C(O)CO)n3)ccc2Oc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide?
The InChIKey is JWEWFBLIDVBDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c24-23(25,26)15-5-7-21-18(9-15)29(11-22(27)32)10-14-8-13(4-6-20(14)33-21)16-2-1-3-17(28-16)19(31)12-30/h1-9,19,30-31H,10-12H2,(H2,27,32).
What are the key properties of 2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide?
2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide has a molecular weight of 459.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide is sourced from PubChem (CID 118158980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).