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

C28H33N5O4 — CID 25101418

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

2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 25101418) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 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-3-imino-N-methyl-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-3-imino-N-methyl-1H-isoindole-5-carboxamide
• PubChem CID: 25101418
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
• SMILES: [H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC#N
• InChI: InChI=1S/C28H33N5O4/c1-6-36-24-13-18-15-33(26(30)19(18)14-20(24)27(35)31-5)16-23(34)17-11-21(28(2,3)4)25-22(12-17)32(8-7-29)9-10-37-25/h11-14,30H,6,8-10,15-16H2,1-5H3,(H,31,35)/b30-26+
• InChIKey: ZICOUGPBFKHATP-URGPHPNLSA-N
• XLogP: 3.49
• TPSA: 118.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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-3-imino-N-methyl-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-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 25101418) is 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-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-3-imino-N-methyl-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-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC#N.

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

The InChIKey is ZICOUGPBFKHATP-URGPHPNLSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-6-36-24-13-18-15-33(26(30)19(18)14-20(24)27(35)31-5)16-23(34)17-11-21(28(2,3)4)25-22(12-17)32(8-7-29)9-10-37-25/h11-14,30H,6,8-10,15-16H2,1-5H3,(H,31,35)/b30-26+.

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-3-imino-N-methyl-1H-isoindole-5-carboxamide?

2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 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-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 25101418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).