5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one

C26H24N6O3 — CID 3009477

IUPAC5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCCN1c2ncc(CCOc3cccc4c3COC(=O)N4)cc2-c2ncc(C)n2-c2cccnc21
InChIInChI=1S/C26H24N6O3/c1-3-31-23-18(24-28-13-16(2)32(24)21-7-5-10-27-25(21)31)12-17(14-29-23)9-11-34-22-8-4-6-20-19(22)15-35-26(33)30-20/h4-8,10,12-14H,3,9,11,15H2,1-2H3,(H,30,33)
InChIKeyPQPLVIJYLFHYJT-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.79
Rot. Bonds5

About 5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one

5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one (PubChem CID 3009477) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one
PubChem CID3009477
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCCN1c2ncc(CCOc3cccc4c3COC(=O)N4)cc2-c2ncc(C)n2-c2cccnc21
InChIInChI=1S/C26H24N6O3/c1-3-31-23-18(24-28-13-16(2)32(24)21-7-5-10-27-25(21)31)12-17(14-29-23)9-11-34-22-8-4-6-20-19(22)15-35-26(33)30-20/h4-8,10,12-14H,3,9,11,15H2,1-2H3,(H,30,33)
InChIKeyPQPLVIJYLFHYJT-UHFFFAOYSA-N
XLogP4.79
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one?
The IUPAC name of 5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one (CID 3009477) is 5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one.
What is the SMILES notation for 5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one?
The canonical SMILES for 5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one is CCN1c2ncc(CCOc3cccc4c3COC(=O)N4)cc2-c2ncc(C)n2-c2cccnc21.
What is the InChIKey of 5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one?
The InChIKey is PQPLVIJYLFHYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-3-31-23-18(24-28-13-16(2)32(24)21-7-5-10-27-25(21)31)12-17(14-29-23)9-11-34-22-8-4-6-20-19(22)15-35-26(33)30-20/h4-8,10,12-14H,3,9,11,15H2,1-2H3,(H,30,33).
What are the key properties of 5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one?
5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one has a molecular weight of 468.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 3009477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).