1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone

C30H28F6N4O2 — CID 142809367

About 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone

1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone (PubChem CID 142809367) has the molecular formula C30H28F6N4O2 and a molecular weight of 590.57 g/mol. Its IUPAC name is 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone
• PubChem CID: 142809367
• Molecular Formula: C30H28F6N4O2
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.21
• IUPAC Name: 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone
• SMILES: C=C1c2c(-c3ccccc3C)cc(N3CCN(C(C)=O)CC3)nc2OCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H28F6N4O2/c1-18-6-4-5-7-24(18)25-17-26(39-10-8-38(9-11-39)20(3)41)37-28-27(25)19(2)40(12-13-42-28)23-15-21(29(31,32)33)14-22(16-23)30(34,35)36/h4-7,14-17H,2,8-13H2,1,3H3
• InChIKey: FNKJNXVTVUDTAQ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone (CID 142809367) is 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone is C=C1c2c(-c3ccccc3C)cc(N3CCN(C(C)=O)CC3)nc2OCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone?

The InChIKey is FNKJNXVTVUDTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N4O2/c1-18-6-4-5-7-24(18)25-17-26(39-10-8-38(9-11-39)20(3)41)37-28-27(25)19(2)40(12-13-42-28)23-15-21(29(31,32)33)14-22(16-23)30(34,35)36/h4-7,14-17H,2,8-13H2,1,3H3.

What are the key properties of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone?

1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 590.57 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142809367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).