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

C29H36N8O4 — CID 67138244

IUPAC2-[2-[2-[8-tert-butyl-4-(2H-tetrazol-5-ylmethyl)-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)OCCN2Cc1nn[nH]n1
InChIInChI=1S/C29H36N8O4/c1-6-40-24-12-19-14-37(28(30)20(19)9-18(24)13-26(39)31-5)15-23(38)17-10-21(29(2,3)4)27-22(11-17)36(7-8-41-27)16-25-32-34-35-33-25/h9-12,30H,6-8,13-16H2,1-5H3,(H,31,39)(H,32,33,34,35)/b30-28+
InChIKeyWKAVGOZHZBMGQQ-SJCQXOIGSA-N
MW560.66 g/mol
LogP2.61
Rot. Bonds9

About 2-[2-[2-[8-tert-butyl-4-(2H-tetrazol-5-ylmethyl)-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-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 67138244) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[2-[2-[8-tert-butyl-4-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[2-[8-tert-butyl-4-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
PubChem CID67138244
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name2-[2-[2-[8-tert-butyl-4-(2H-tetrazol-5-ylmethyl)-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)OCCN2Cc1nn[nH]n1
InChIInChI=1S/C29H36N8O4/c1-6-40-24-12-19-14-37(28(30)20(19)9-18(24)13-26(39)31-5)15-23(38)17-10-21(29(2,3)4)27-22(11-17)36(7-8-41-27)16-25-32-34-35-33-25/h9-12,30H,6-8,13-16H2,1-5H3,(H,31,39)(H,32,33,34,35)/b30-28+
InChIKeyWKAVGOZHZBMGQQ-SJCQXOIGSA-N
XLogP2.61
TPSA149.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[8-tert-butyl-4-(2H-tetrazol-5-ylmethyl)-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-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 67138244) is 2-[2-[2-[8-tert-butyl-4-(2H-tetrazol-5-ylmethyl)-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-(2H-tetrazol-5-ylmethyl)-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-(2H-tetrazol-5-ylmethyl)-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)OCCN2Cc1nn[nH]n1.
What is the InChIKey of 2-[2-[2-[8-tert-butyl-4-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The InChIKey is WKAVGOZHZBMGQQ-SJCQXOIGSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-6-40-24-12-19-14-37(28(30)20(19)9-18(24)13-26(39)31-5)15-23(38)17-10-21(29(2,3)4)27-22(11-17)36(7-8-41-27)16-25-32-34-35-33-25/h9-12,30H,6-8,13-16H2,1-5H3,(H,31,39)(H,32,33,34,35)/b30-28+.
What are the key properties of 2-[2-[2-[8-tert-butyl-4-(2H-tetrazol-5-ylmethyl)-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-(2H-tetrazol-5-ylmethyl)-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 560.66 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[8-tert-butyl-4-(2H-tetrazol-5-ylmethyl)-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 67138244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).