6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride

C22H27ClF3N3O3 — CID 139612894

About 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride

6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride (PubChem CID 139612894) has the molecular formula C22H27ClF3N3O3 and a molecular weight of 473.92 g/mol. Its IUPAC name is 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride
• PubChem CID: 139612894
• Molecular Formula: C22H27ClF3N3O3
• Molecular Weight: 473.92 g/mol
• Exact Mass: 473.17
• IUPAC Name: 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride
• SMILES: COC1C=CC2=C(C1)C(=O)N(CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)CO2.Cl
• InChI: InChI=1S/C22H26F3N3O3.ClH/c1-30-18-5-6-20-19(14-18)21(29)28(15-31-20)12-9-26-7-10-27(11-8-26)17-4-2-3-16(13-17)22(23,24)25;/h2-6,13,18H,7-12,14-15H2,1H3;1H
• InChIKey: IMBPTKUOJZFSEK-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.92
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride?

The IUPAC name of 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride (CID 139612894) is 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride.

What is the SMILES notation for 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride?

The canonical SMILES for 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride is COC1C=CC2=C(C1)C(=O)N(CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)CO2.Cl.

What is the InChIKey of 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride?

The InChIKey is IMBPTKUOJZFSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3.ClH/c1-30-18-5-6-20-19(14-18)21(29)28(15-31-20)12-9-26-7-10-27(11-8-26)17-4-2-3-16(13-17)22(23,24)25;/h2-6,13,18H,7-12,14-15H2,1H3;1H.

What are the key properties of 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride?

6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride has a molecular weight of 473.92 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride is sourced from PubChem (CID 139612894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).