16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione

C40H32N4O4 — CID 143059075

IUPAC16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione
SMILESCC(C)(C)C1NC(=O)c2cccc3c(=O)c4ccccc4n1c23.O=C1NC(c2ccccc2)n2c3ccccc3c(=O)c3cccc1c32
InChIInChI=1S/C21H14N2O2.C19H18N2O2/c24-19-14-9-4-5-12-17(14)23-18-15(19)10-6-11-16(18)21(25)22-20(23)13-7-2-1-3-8-13;1-19(2,3)18-20-17(23)13-9-6-8-12-15(13)21(18)14-10-5-4-7-11(14)16(12)22/h1-12,20H,(H,22,25);4-10,18H,1-3H3,(H,20,23)
InChIKeyUWHCVBFROQMMTD-UHFFFAOYSA-N
MW632.72 g/mol
LogP6.89
Rot. Bonds1

About 16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione

16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione (PubChem CID 143059075) has the molecular formula C40H32N4O4 and a molecular weight of 632.72 g/mol. Its IUPAC name is 16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione.

Molecular Properties

Compound Name16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione
PubChem CID143059075
Molecular FormulaC40H32N4O4
Molecular Weight632.72 g/mol
Exact Mass632.24
IUPAC Name16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione
SMILESCC(C)(C)C1NC(=O)c2cccc3c(=O)c4ccccc4n1c23.O=C1NC(c2ccccc2)n2c3ccccc3c(=O)c3cccc1c32
InChIInChI=1S/C21H14N2O2.C19H18N2O2/c24-19-14-9-4-5-12-17(14)23-18-15(19)10-6-11-16(18)21(25)22-20(23)13-7-2-1-3-8-13;1-19(2,3)18-20-17(23)13-9-6-8-12-15(13)21(18)14-10-5-4-7-11(14)16(12)22/h1-12,20H,(H,22,25);4-10,18H,1-3H3,(H,20,23)
InChIKeyUWHCVBFROQMMTD-UHFFFAOYSA-N
XLogP6.89
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione?
The IUPAC name of 16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione (CID 143059075) is 16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione.
What is the SMILES notation for 16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione?
The canonical SMILES for 16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione is CC(C)(C)C1NC(=O)c2cccc3c(=O)c4ccccc4n1c23.O=C1NC(c2ccccc2)n2c3ccccc3c(=O)c3cccc1c32.
What is the InChIKey of 16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione?
The InChIKey is UWHCVBFROQMMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2.C19H18N2O2/c24-19-14-9-4-5-12-17(14)23-18-15(19)10-6-11-16(18)21(25)22-20(23)13-7-2-1-3-8-13;1-19(2,3)18-20-17(23)13-9-6-8-12-15(13)21(18)14-10-5-4-7-11(14)16(12)22/h1-12,20H,(H,22,25);4-10,18H,1-3H3,(H,20,23).
What are the key properties of 16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione?
16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione has a molecular weight of 632.72 g/mol, XLogP of 6.89, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-tert-butyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione;16-phenyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaene-8,14-dione is sourced from PubChem (CID 143059075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).