4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline

C27H37F2N3O — CID 123559556

About 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline

4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline (PubChem CID 123559556) has the molecular formula C27H37F2N3O and a molecular weight of 457.61 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline.

Molecular Properties

• Compound Name: 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline
• PubChem CID: 123559556
• Molecular Formula: C27H37F2N3O
• Molecular Weight: 457.61 g/mol
• Exact Mass: 457.29
• IUPAC Name: 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline
• SMILES: CCC1=NC=CC(C)C(C)/C1=C/C(=C(C)CC)N(C)c1ccc(C2CNC2)cc1OC(F)F
• InChI: InChI=1S/C27H37F2N3O/c1-7-17(3)25(14-22-19(5)18(4)11-12-31-23(22)8-2)32(6)24-10-9-20(21-15-30-16-21)13-26(24)33-27(28)29/h9-14,18-19,21,27,30H,7-8,15-16H2,1-6H3/b22-14-,25-17?
• InChIKey: MZKBKHWVRPGXKZ-MKJFCRODSA-N
• XLogP: 6.67
• TPSA: 36.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.61
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline?

The IUPAC name of 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline (CID 123559556) is 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline.

What is the SMILES notation for 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline?

The canonical SMILES for 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline is CCC1=NC=CC(C)C(C)/C1=C/C(=C(C)CC)N(C)c1ccc(C2CNC2)cc1OC(F)F.

What is the InChIKey of 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline?

The InChIKey is MZKBKHWVRPGXKZ-MKJFCRODSA-N. The full InChI is InChI=1S/C27H37F2N3O/c1-7-17(3)25(14-22-19(5)18(4)11-12-31-23(22)8-2)32(6)24-10-9-20(21-15-30-16-21)13-26(24)33-27(28)29/h9-14,18-19,21,27,30H,7-8,15-16H2,1-6H3/b22-14-,25-17?.

What are the key properties of 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline?

4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline has a molecular weight of 457.61 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline is sourced from PubChem (CID 123559556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).