(8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione

C20H21N7O2 — CID 122472100

IUPAC(8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione
SMILESCn1cc2c(n1)C(=O)NCC/C=C/CCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C20H21N7O2/c1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17/h2-3,6-8,11-13H,4-5,9-10H2,1H3,(H,21,29)(H,24,28)/b3-2+
InChIKeySNFNJAIZBNSLET-NSCUHMNNSA-N
MW391.44 g/mol
LogP2.01
Rot. Bonds

About (8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione

(8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione (PubChem CID 122472100) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is (8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione.

Molecular Properties

Compound Name(8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione
PubChem CID122472100
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name(8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione
SMILESCn1cc2c(n1)C(=O)NCC/C=C/CCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C20H21N7O2/c1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17/h2-3,6-8,11-13H,4-5,9-10H2,1H3,(H,21,29)(H,24,28)/b3-2+
InChIKeySNFNJAIZBNSLET-NSCUHMNNSA-N
XLogP2.01
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione?
The IUPAC name of (8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione (CID 122472100) is (8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione.
What is the SMILES notation for (8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione?
The canonical SMILES for (8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione is Cn1cc2c(n1)C(=O)NCC/C=C/CCn1cc(cn1)-c1cccc(n1)C(=O)N2.
What is the InChIKey of (8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione?
The InChIKey is SNFNJAIZBNSLET-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17/h2-3,6-8,11-13H,4-5,9-10H2,1H3,(H,21,29)(H,24,28)/b3-2+.
What are the key properties of (8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione?
(8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione has a molecular weight of 391.44 g/mol, XLogP of 2.01, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione is sourced from PubChem (CID 122472100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).