3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid)

C18H16F6N2O6 — CID 87336652

IUPAC3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1cccc(-c2ccc3c(n2)OCCNC3)c1
InChIInChI=1S/C14H14N2O2.2C2HF3O2/c17-12-3-1-2-10(8-12)13-5-4-11-9-15-6-7-18-14(11)16-13;2*3-2(4,5)1(6)7/h1-5,8,15,17H,6-7,9H2;2*(H,6,7)
InChIKeyOTYPBSUTWNTXTI-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.20
Rot. Bonds1

About 3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid)

3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87336652) has the molecular formula C18H16F6N2O6 and a molecular weight of 470.32 g/mol. Its IUPAC name is 3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid)
PubChem CID87336652
Molecular FormulaC18H16F6N2O6
Molecular Weight470.32 g/mol
Exact Mass470.09
IUPAC Name3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1cccc(-c2ccc3c(n2)OCCNC3)c1
InChIInChI=1S/C14H14N2O2.2C2HF3O2/c17-12-3-1-2-10(8-12)13-5-4-11-9-15-6-7-18-14(11)16-13;2*3-2(4,5)1(6)7/h1-5,8,15,17H,6-7,9H2;2*(H,6,7)
InChIKeyOTYPBSUTWNTXTI-UHFFFAOYSA-N
XLogP3.20
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid) (CID 87336652) is 3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1cccc(-c2ccc3c(n2)OCCNC3)c1.
What is the InChIKey of 3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OTYPBSUTWNTXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.2C2HF3O2/c17-12-3-1-2-10(8-12)13-5-4-11-9-15-6-7-18-14(11)16-13;2*3-2(4,5)1(6)7/h1-5,8,15,17H,6-7,9H2;2*(H,6,7).
What are the key properties of 3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid)?
3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 470.32 g/mol, XLogP of 3.20, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87336652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).