12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one

C27H20N4O3 — CID 56963869

IUPAC12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one
SMILESO=C(c1ccccc1)N1C(=O)c2ccccc2N=C2Nc3ccccc3NC(c3ccco3)C21
InChIInChI=1S/C27H20N4O3/c32-26(17-9-2-1-3-10-17)31-24-23(22-15-8-16-34-22)28-20-13-6-7-14-21(20)30-25(24)29-19-12-5-4-11-18(19)27(31)33/h1-16,23-24,28H,(H,29,30)
InChIKeyDFSSVBZDDAIIAN-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.25
Rot. Bonds2

About 12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one

12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one (PubChem CID 56963869) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is 12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one.

Molecular Properties

Compound Name12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one
PubChem CID56963869
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one
SMILESO=C(c1ccccc1)N1C(=O)c2ccccc2N=C2Nc3ccccc3NC(c3ccco3)C21
InChIInChI=1S/C27H20N4O3/c32-26(17-9-2-1-3-10-17)31-24-23(22-15-8-16-34-22)28-20-13-6-7-14-21(20)30-25(24)29-19-12-5-4-11-18(19)27(31)33/h1-16,23-24,28H,(H,29,30)
InChIKeyDFSSVBZDDAIIAN-UHFFFAOYSA-N
XLogP5.25
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one?
The IUPAC name of 12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one (CID 56963869) is 12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one.
What is the SMILES notation for 12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one?
The canonical SMILES for 12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one is O=C(c1ccccc1)N1C(=O)c2ccccc2N=C2Nc3ccccc3NC(c3ccco3)C21.
What is the InChIKey of 12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one?
The InChIKey is DFSSVBZDDAIIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c32-26(17-9-2-1-3-10-17)31-24-23(22-15-8-16-34-22)28-20-13-6-7-14-21(20)30-25(24)29-19-12-5-4-11-18(19)27(31)33/h1-16,23-24,28H,(H,29,30).
What are the key properties of 12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one?
12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one has a molecular weight of 448.48 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzoyl-10-(furan-2-yl)-2,9,12,20-tetrazatetracyclo[9.9.0.03,8.014,19]icosa-1(20),3,5,7,14,16,18-heptaen-13-one is sourced from PubChem (CID 56963869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).