11-methyl-18-oxa-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

C22H23N5O3 — CID 118641119

IUPAC11-methyl-18-oxa-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)NCCOCCCc1cc(ccn1)-c1cccc(c1)C(=O)N2
InChIInChI=1S/C22H23N5O3/c1-27-14-19-20(26-27)22(29)24-9-11-30-10-3-6-18-13-16(7-8-23-18)15-4-2-5-17(12-15)21(28)25-19/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,24,29)(H,25,28)
InChIKeyDECYJUVIKGLQEX-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.43
Rot. Bonds

About 11-methyl-18-oxa-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-oxa-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 118641119) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 11-methyl-18-oxa-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-oxa-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 CID118641119
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name11-methyl-18-oxa-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)NCCOCCCc1cc(ccn1)-c1cccc(c1)C(=O)N2
InChIInChI=1S/C22H23N5O3/c1-27-14-19-20(26-27)22(29)24-9-11-30-10-3-6-18-13-16(7-8-23-18)15-4-2-5-17(12-15)21(28)25-19/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,24,29)(H,25,28)
InChIKeyDECYJUVIKGLQEX-UHFFFAOYSA-N
XLogP2.43
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-methyl-18-oxa-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-oxa-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-oxa-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 118641119) is 11-methyl-18-oxa-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-oxa-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-oxa-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)NCCOCCCc1cc(ccn1)-c1cccc(c1)C(=O)N2.
What is the InChIKey of 11-methyl-18-oxa-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 DECYJUVIKGLQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-27-14-19-20(26-27)22(29)24-9-11-30-10-3-6-18-13-16(7-8-23-18)15-4-2-5-17(12-15)21(28)25-19/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,24,29)(H,25,28).
What are the key properties of 11-methyl-18-oxa-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-oxa-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 405.46 g/mol, XLogP of 2.43, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-18-oxa-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 118641119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).