8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one

C21H21N7O — CID 132915759

IUPAC8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one
SMILESCCCCN1C(=O)N(c2cccc(C)c2)C2=Nc3ccccc3-n3nnnc3C21
InChIInChI=1S/C21H21N7O/c1-3-4-12-26-18-19(27(21(26)29)15-9-7-8-14(2)13-15)22-16-10-5-6-11-17(16)28-20(18)23-24-25-28/h5-11,13,18H,3-4,12H2,1-2H3
InChIKeyAYEMKAABISRSEU-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.80
Rot. Bonds4

About 8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one

8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one (PubChem CID 132915759) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one.

Molecular Properties

Compound Name8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one
PubChem CID132915759
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one
SMILESCCCCN1C(=O)N(c2cccc(C)c2)C2=Nc3ccccc3-n3nnnc3C21
InChIInChI=1S/C21H21N7O/c1-3-4-12-26-18-19(27(21(26)29)15-9-7-8-14(2)13-15)22-16-10-5-6-11-17(16)28-20(18)23-24-25-28/h5-11,13,18H,3-4,12H2,1-2H3
InChIKeyAYEMKAABISRSEU-UHFFFAOYSA-N
XLogP3.80
TPSA79.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one?
The IUPAC name of 8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one (CID 132915759) is 8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one.
What is the SMILES notation for 8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one?
The canonical SMILES for 8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one is CCCCN1C(=O)N(c2cccc(C)c2)C2=Nc3ccccc3-n3nnnc3C21.
What is the InChIKey of 8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one?
The InChIKey is AYEMKAABISRSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-3-4-12-26-18-19(27(21(26)29)15-9-7-8-14(2)13-15)22-16-10-5-6-11-17(16)28-20(18)23-24-25-28/h5-11,13,18H,3-4,12H2,1-2H3.
What are the key properties of 8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one?
8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one has a molecular weight of 387.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-10-(3-methylphenyl)-2,3,4,5,8,10,12-heptazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,11,13,15-hexaen-9-one is sourced from PubChem (CID 132915759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).