6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one

C24H16N2O — CID 24751534

IUPAC6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one
SMILESO=c1[nH]nc(-c2ccccc2)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C24H16N2O/c27-24-22-20-17-12-6-4-10-15(17)19(16-11-5-7-13-18(16)20)21(22)23(25-26-24)14-8-2-1-3-9-14/h1-13,19-20H,(H,26,27)
InChIKeyOURLMSSQBFAJRS-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.42
Rot. Bonds1

About 6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one

6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one (PubChem CID 24751534) has the molecular formula C24H16N2O and a molecular weight of 348.41 g/mol. Its IUPAC name is 6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one.

Molecular Properties

Compound Name6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one
PubChem CID24751534
Molecular FormulaC24H16N2O
Molecular Weight348.41 g/mol
Exact Mass348.13
IUPAC Name6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one
SMILESO=c1[nH]nc(-c2ccccc2)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C24H16N2O/c27-24-22-20-17-12-6-4-10-15(17)19(16-11-5-7-13-18(16)20)21(22)23(25-26-24)14-8-2-1-3-9-14/h1-13,19-20H,(H,26,27)
InChIKeyOURLMSSQBFAJRS-UHFFFAOYSA-N
XLogP4.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one?
The IUPAC name of 6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one (CID 24751534) is 6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one.
What is the SMILES notation for 6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one?
The canonical SMILES for 6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one is O=c1[nH]nc(-c2ccccc2)c2c1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one?
The InChIKey is OURLMSSQBFAJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O/c27-24-22-20-17-12-6-4-10-15(17)19(16-11-5-7-13-18(16)20)21(22)23(25-26-24)14-8-2-1-3-9-14/h1-13,19-20H,(H,26,27).
What are the key properties of 6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one?
6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one has a molecular weight of 348.41 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one is sourced from PubChem (CID 24751534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).