11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione

C21H21N5O4 — CID 118641162

IUPAC11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
SMILESCn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1cccc(c1)C(=O)N2
InChIInChI=1S/C21H21N5O4/c1-26-13-17-19(25-26)21(28)23-7-8-29-9-10-30-18-12-15(5-6-22-18)14-3-2-4-16(11-14)20(27)24-17/h2-6,11-13H,7-10H2,1H3,(H,23,28)(H,24,27)
InChIKeyNPOBTQGPOIWSHO-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.87
Rot. Bonds

About 11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione

11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione (PubChem CID 118641162) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione.

Molecular Properties

Compound Name11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
PubChem CID118641162
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
SMILESCn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1cccc(c1)C(=O)N2
InChIInChI=1S/C21H21N5O4/c1-26-13-17-19(25-26)21(28)23-7-8-29-9-10-30-18-12-15(5-6-22-18)14-3-2-4-16(11-14)20(27)24-17/h2-6,11-13H,7-10H2,1H3,(H,23,28)(H,24,27)
InChIKeyNPOBTQGPOIWSHO-UHFFFAOYSA-N
XLogP1.87
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The IUPAC name of 11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione (CID 118641162) is 11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione.
What is the SMILES notation for 11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The canonical SMILES for 11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione is Cn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1cccc(c1)C(=O)N2.
What is the InChIKey of 11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The InChIKey is NPOBTQGPOIWSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-26-13-17-19(25-26)21(28)23-7-8-29-9-10-30-18-12-15(5-6-22-18)14-3-2-4-16(11-14)20(27)24-17/h2-6,11-13H,7-10H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione has a molecular weight of 407.43 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-18,21-dioxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione is sourced from PubChem (CID 118641162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).