2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

C30H37N5O4 — CID 69461581

About 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 69461581) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• PubChem CID: 69461581
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• SMILES: [H]/N=C1\c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CCC#N
• InChI: InChI=1S/C30H37N5O4/c1-6-38-26-15-21-17-35(29(32)22(21)12-20(26)16-27(37)33-5)18-25(36)19-13-23(30(2,3)4)28-24(14-19)34(9-7-8-31)10-11-39-28/h12-15,32H,6-7,9-11,16-18H2,1-5H3,(H,33,37)/b32-29+
• InChIKey: JVFMSUAOUGIJAU-UUDCSCGESA-N
• XLogP: 3.81
• TPSA: 118.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The IUPAC name of 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 69461581) is 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

What is the SMILES notation for 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The canonical SMILES for 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is [H]/N=C1\c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CCC#N.

What is the InChIKey of 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The InChIKey is JVFMSUAOUGIJAU-UUDCSCGESA-N. The full InChI is InChI=1S/C30H37N5O4/c1-6-38-26-15-21-17-35(29(32)22(21)12-20(26)16-27(37)33-5)18-25(36)19-13-23(30(2,3)4)28-24(14-19)34(9-7-8-31)10-11-39-28/h12-15,32H,6-7,9-11,16-18H2,1-5H3,(H,33,37)/b32-29+.

What are the key properties of 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide has a molecular weight of 531.66 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is sourced from PubChem (CID 69461581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).