8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C22H22ClF6N3O6 — CID 87336599

IUPAC8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccccc1C1CN(c2ccc3c(n2)OCCNC3)CCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20ClN3O2.2C2HF3O2/c19-15-4-2-1-3-14(15)16-12-22(8-10-23-16)17-6-5-13-11-20-7-9-24-18(13)21-17;2*3-2(4,5)1(6)7/h1-6,16,20H,7-12H2;2*(H,6,7)
InChIKeyWCTOIEDVDJYXBW-UHFFFAOYSA-N
MW573.87 g/mol
LogP4.06
Rot. Bonds2

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

8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87336599) has the molecular formula C22H22ClF6N3O6 and a molecular weight of 573.87 g/mol. Its IUPAC name is 8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87336599
Molecular FormulaC22H22ClF6N3O6
Molecular Weight573.87 g/mol
Exact Mass573.11
IUPAC Name8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccccc1C1CN(c2ccc3c(n2)OCCNC3)CCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20ClN3O2.2C2HF3O2/c19-15-4-2-1-3-14(15)16-12-22(8-10-23-16)17-6-5-13-11-20-7-9-24-18(13)21-17;2*3-2(4,5)1(6)7/h1-6,16,20H,7-12H2;2*(H,6,7)
InChIKeyWCTOIEDVDJYXBW-UHFFFAOYSA-N
XLogP4.06
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.87
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 87336599) is 8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Clc1ccccc1C1CN(c2ccc3c(n2)OCCNC3)CCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WCTOIEDVDJYXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2.2C2HF3O2/c19-15-4-2-1-3-14(15)16-12-22(8-10-23-16)17-6-5-13-11-20-7-9-24-18(13)21-17;2*3-2(4,5)1(6)7/h1-6,16,20H,7-12H2;2*(H,6,7).
What are the key properties of 8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.87 g/mol, XLogP of 4.06, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87336599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).