2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

C32H37F3N6O2 — CID 155324638

About 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 155324638) has the molecular formula C32H37F3N6O2 and a molecular weight of 594.68 g/mol. Its IUPAC name is 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

• Compound Name: 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• PubChem CID: 155324638
• Molecular Formula: C32H37F3N6O2
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.29
• IUPAC Name: 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• SMILES: [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCOCC(CC)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H]
• InChI: InChI=1S/C32H37F3N6O2/c1-3-21-16-40(7-8-43-19-21)17-22-9-26-27(28(10-22)32(33,34)35)18-41(30(26)42)25-6-4-5-24(11-25)31(12-23(13-31)15-36)14-29(38)39(2)20-37/h4-6,9-11,20-21,23,37-38H,3,7-8,12-14,16-19H2,1-2H3/b37-20+,38-29-
• InChIKey: PESQHHUGXATBSM-XPEFSXAZSA-N
• XLogP: 5.80
• TPSA: 107.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The IUPAC name of 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (CID 155324638) is 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

What is the SMILES notation for 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The canonical SMILES for 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCOCC(CC)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H].

What is the InChIKey of 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The InChIKey is PESQHHUGXATBSM-XPEFSXAZSA-N. The full InChI is InChI=1S/C32H37F3N6O2/c1-3-21-16-40(7-8-43-19-21)17-22-9-26-27(28(10-22)32(33,34)35)18-41(30(26)42)25-6-4-5-24(11-25)31(12-23(13-31)15-36)14-29(38)39(2)20-37/h4-6,9-11,20-21,23,37-38H,3,7-8,12-14,16-19H2,1-2H3/b37-20+,38-29-.

What are the key properties of 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 594.68 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 155324638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).