18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione

C21H24N8O3 — CID 122472080

IUPAC18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione
SMILESCn1cc2c(n1)C(=O)NCC1CN(CCO1)CCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C21H24N8O3/c1-27-13-18-19(26-27)21(31)22-10-15-12-28(7-8-32-15)5-6-29-11-14(9-23-29)16-3-2-4-17(24-16)20(30)25-18/h2-4,9,11,13,15H,5-8,10,12H2,1H3,(H,22,31)(H,25,30)
InChIKeySYYKHBVMTZVZNX-UHFFFAOYSA-N
MW436.48 g/mol
LogP0.38
Rot. Bonds

About 18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione

18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione (PubChem CID 122472080) has the molecular formula C21H24N8O3 and a molecular weight of 436.48 g/mol. Its IUPAC name is 18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione.

Molecular Properties

Compound Name18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione
PubChem CID122472080
Molecular FormulaC21H24N8O3
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Name18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione
SMILESCn1cc2c(n1)C(=O)NCC1CN(CCO1)CCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C21H24N8O3/c1-27-13-18-19(26-27)21(31)22-10-15-12-28(7-8-32-15)5-6-29-11-14(9-23-29)16-3-2-4-17(24-16)20(30)25-18/h2-4,9,11,13,15H,5-8,10,12H2,1H3,(H,22,31)(H,25,30)
InChIKeySYYKHBVMTZVZNX-UHFFFAOYSA-N
XLogP0.38
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione?
The IUPAC name of 18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione (CID 122472080) is 18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione.
What is the SMILES notation for 18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione?
The canonical SMILES for 18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione is Cn1cc2c(n1)C(=O)NCC1CN(CCO1)CCn1cc(cn1)-c1cccc(n1)C(=O)N2.
What is the InChIKey of 18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione?
The InChIKey is SYYKHBVMTZVZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3/c1-27-13-18-19(26-27)21(31)22-10-15-12-28(7-8-32-15)5-6-29-11-14(9-23-29)16-3-2-4-17(24-16)20(30)25-18/h2-4,9,11,13,15H,5-8,10,12H2,1H3,(H,22,31)(H,25,30).
What are the key properties of 18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione?
18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione has a molecular weight of 436.48 g/mol, XLogP of 0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione is sourced from PubChem (CID 122472080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).