3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one

C24H18N4O — CID 51360863

IUPAC3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one
SMILESO=C1c2ccccc2-n2nnc(-c3ccccc3)c2C2c3ccccc3CCN12
InChIInChI=1S/C24H18N4O/c29-24-19-12-6-7-13-20(19)28-23(21(25-26-28)17-9-2-1-3-10-17)22-18-11-5-4-8-16(18)14-15-27(22)24/h1-13,22H,14-15H2
InChIKeyGHHLNCJUPACTPR-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.04
Rot. Bonds1

About 3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one

3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one (PubChem CID 51360863) has the molecular formula C24H18N4O and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one.

Molecular Properties

Compound Name3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one
PubChem CID51360863
Molecular FormulaC24H18N4O
Molecular Weight378.44 g/mol
Exact Mass378.15
IUPAC Name3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one
SMILESO=C1c2ccccc2-n2nnc(-c3ccccc3)c2C2c3ccccc3CCN12
InChIInChI=1S/C24H18N4O/c29-24-19-12-6-7-13-20(19)28-23(21(25-26-28)17-9-2-1-3-10-17)22-18-11-5-4-8-16(18)14-15-27(22)24/h1-13,22H,14-15H2
InChIKeyGHHLNCJUPACTPR-UHFFFAOYSA-N
XLogP4.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one?
The IUPAC name of 3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one (CID 51360863) is 3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one.
What is the SMILES notation for 3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one?
The canonical SMILES for 3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one is O=C1c2ccccc2-n2nnc(-c3ccccc3)c2C2c3ccccc3CCN12.
What is the InChIKey of 3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one?
The InChIKey is GHHLNCJUPACTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O/c29-24-19-12-6-7-13-20(19)28-23(21(25-26-28)17-9-2-1-3-10-17)22-18-11-5-4-8-16(18)14-15-27(22)24/h1-13,22H,14-15H2.
What are the key properties of 3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one?
3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one has a molecular weight of 378.44 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17,19,21-octaen-13-one is sourced from PubChem (CID 51360863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).