11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide

C26H25N5O4 — CID 53053683

IUPAC11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc5c(c4)OCCO5)c13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C26H25N5O4/c1-29-21-9-10-30(15-17-5-3-2-4-6-17)16-20(21)26(33)31-25(29)19(14-27-31)24(32)28-18-7-8-22-23(13-18)35-12-11-34-22/h2-8,13-14H,9-12,15-16H2,1H3,(H,28,32)
InChIKeyIJTWXBPMBYPOGF-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.61
Rot. Bonds4

About 11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide

11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (PubChem CID 53053683) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
PubChem CID53053683
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc5c(c4)OCCO5)c13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C26H25N5O4/c1-29-21-9-10-30(15-17-5-3-2-4-6-17)16-20(21)26(33)31-25(29)19(14-27-31)24(32)28-18-7-8-22-23(13-18)35-12-11-34-22/h2-8,13-14H,9-12,15-16H2,1H3,(H,28,32)
InChIKeyIJTWXBPMBYPOGF-UHFFFAOYSA-N
XLogP2.61
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The IUPAC name of 11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (CID 53053683) is 11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.
What is the SMILES notation for 11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The canonical SMILES for 11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is Cn1c2c(c(=O)n3ncc(C(=O)Nc4ccc5c(c4)OCCO5)c13)CN(Cc1ccccc1)CC2.
What is the InChIKey of 11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The InChIKey is IJTWXBPMBYPOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-29-21-9-10-30(15-17-5-3-2-4-6-17)16-20(21)26(33)31-25(29)19(14-27-31)24(32)28-18-7-8-22-23(13-18)35-12-11-34-22/h2-8,13-14H,9-12,15-16H2,1H3,(H,28,32).
What are the key properties of 11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is sourced from PubChem (CID 53053683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).