2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide

C30H32F3N5O5 — CID 58909941

About 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide

2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide (PubChem CID 58909941) has the molecular formula C30H32F3N5O5 and a molecular weight of 599.61 g/mol. Its IUPAC name is 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide
• PubChem CID: 58909941
• Molecular Formula: C30H32F3N5O5
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.24
• IUPAC Name: 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide
• SMILES: CCOc1cc2c(cc1C(=O)NC)/C(=N\C(=O)C(F)(F)F)N(CC(=O)c1cc3c(c(C(C)(C)C)c1)OCCN3CC#N)C2
• InChI: InChI=1S/C30H32F3N5O5/c1-6-42-24-13-18-15-38(26(36-28(41)30(31,32)33)19(18)14-20(24)27(40)35-5)16-23(39)17-11-21(29(2,3)4)25-22(12-17)37(8-7-34)9-10-43-25/h11-14H,6,8-10,15-16H2,1-5H3,(H,35,40)/b36-26+
• InChIKey: SHHFXBMLAZWWBE-LZBRRTOVSA-N
• XLogP: 4.00
• TPSA: 124.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide?

The IUPAC name of 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide (CID 58909941) is 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide.

What is the SMILES notation for 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide?

The canonical SMILES for 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide is CCOc1cc2c(cc1C(=O)NC)/C(=N\C(=O)C(F)(F)F)N(CC(=O)c1cc3c(c(C(C)(C)C)c1)OCCN3CC#N)C2.

What is the InChIKey of 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide?

The InChIKey is SHHFXBMLAZWWBE-LZBRRTOVSA-N. The full InChI is InChI=1S/C30H32F3N5O5/c1-6-42-24-13-18-15-38(26(36-28(41)30(31,32)33)19(18)14-20(24)27(40)35-5)16-23(39)17-11-21(29(2,3)4)25-22(12-17)37(8-7-34)9-10-43-25/h11-14H,6,8-10,15-16H2,1-5H3,(H,35,40)/b36-26+.

What are the key properties of 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide?

2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide has a molecular weight of 599.61 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide is sourced from PubChem (CID 58909941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).