12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione

C21H22N6O4 — CID 122447240

IUPAC12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione
SMILESCn1cc2c(n1)C(=O)NCCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C21H22N6O4/c1-26-13-16-19(25-26)21(30)22-9-2-3-10-31-17-7-8-18(28)27(24-17)12-14-5-4-6-15(11-14)20(29)23-16/h4-8,11,13H,2-3,9-10,12H2,1H3,(H,22,30)(H,23,29)
InChIKeyXHWNTEWYWFMZBL-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.18
Rot. Bonds

About 12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione

12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione (PubChem CID 122447240) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione.

Molecular Properties

Compound Name12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione
PubChem CID122447240
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione
SMILESCn1cc2c(n1)C(=O)NCCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C21H22N6O4/c1-26-13-16-19(25-26)21(30)22-9-2-3-10-31-17-7-8-18(28)27(24-17)12-14-5-4-6-15(11-14)20(29)23-16/h4-8,11,13H,2-3,9-10,12H2,1H3,(H,22,30)(H,23,29)
InChIKeyXHWNTEWYWFMZBL-UHFFFAOYSA-N
XLogP1.18
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione?
The IUPAC name of 12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione (CID 122447240) is 12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione.
What is the SMILES notation for 12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione?
The canonical SMILES for 12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione is Cn1cc2c(n1)C(=O)NCCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.
What is the InChIKey of 12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione?
The InChIKey is XHWNTEWYWFMZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-26-13-16-19(25-26)21(30)22-9-2-3-10-31-17-7-8-18(28)27(24-17)12-14-5-4-6-15(11-14)20(29)23-16/h4-8,11,13H,2-3,9-10,12H2,1H3,(H,22,30)(H,23,29).
What are the key properties of 12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione?
12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione has a molecular weight of 422.45 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione is sourced from PubChem (CID 122447240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).