16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione

C28H19N3O5 — CID 71544658

IUPAC16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
SMILESO=C(C1=C2NCCN2C2=C(C(=O)c3ccccc3C2=O)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C28H19N3O5/c32-25(17-6-2-1-3-7-17)23-21(16-10-12-18(13-11-16)31(35)36)22-24(30-15-14-29-28(23)30)27(34)20-9-5-4-8-19(20)26(22)33/h1-13,21,29H,14-15H2
InChIKeyWQVLZMONGFLOFB-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.03
Rot. Bonds4

About 16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione

16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione (PubChem CID 71544658) has the molecular formula C28H19N3O5 and a molecular weight of 477.48 g/mol. Its IUPAC name is 16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione.

Molecular Properties

Compound Name16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
PubChem CID71544658
Molecular FormulaC28H19N3O5
Molecular Weight477.48 g/mol
Exact Mass477.13
IUPAC Name16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
SMILESO=C(C1=C2NCCN2C2=C(C(=O)c3ccccc3C2=O)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C28H19N3O5/c32-25(17-6-2-1-3-7-17)23-21(16-10-12-18(13-11-16)31(35)36)22-24(30-15-14-29-28(23)30)27(34)20-9-5-4-8-19(20)26(22)33/h1-13,21,29H,14-15H2
InChIKeyWQVLZMONGFLOFB-UHFFFAOYSA-N
XLogP4.03
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione with MolForge

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Related Compounds

16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 132850693
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Frequently Asked Questions

What is the IUPAC name of 16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
The IUPAC name of 16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione (CID 71544658) is 16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione.
What is the SMILES notation for 16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
The canonical SMILES for 16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione is O=C(C1=C2NCCN2C2=C(C(=O)c3ccccc3C2=O)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
The InChIKey is WQVLZMONGFLOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O5/c32-25(17-6-2-1-3-7-17)23-21(16-10-12-18(13-11-16)31(35)36)22-24(30-15-14-29-28(23)30)27(34)20-9-5-4-8-19(20)26(22)33/h1-13,21,29H,14-15H2.
What are the key properties of 16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione has a molecular weight of 477.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione is sourced from PubChem (CID 71544658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).