20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one

C24H18N4O — CID 6406946

IUPAC20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one
SMILESCC1(C)Cc2c(cnn2-c2ccccc2)-c2nnc3c(c21)C(=O)c1ccccc1-3
InChIInChI=1S/C24H18N4O/c1-24(2)12-18-17(13-25-28(18)14-8-4-3-5-9-14)22-20(24)19-21(26-27-22)15-10-6-7-11-16(15)23(19)29/h3-11,13H,12H2,1-2H3
InChIKeyNGMGOQWMWFUXTF-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.37
Rot. Bonds1

About 20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one

20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one (PubChem CID 6406946) has the molecular formula C24H18N4O and a molecular weight of 378.44 g/mol. Its IUPAC name is 20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one.

Molecular Properties

Compound Name20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one
PubChem CID6406946
Molecular FormulaC24H18N4O
Molecular Weight378.44 g/mol
Exact Mass378.15
IUPAC Name20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one
SMILESCC1(C)Cc2c(cnn2-c2ccccc2)-c2nnc3c(c21)C(=O)c1ccccc1-3
InChIInChI=1S/C24H18N4O/c1-24(2)12-18-17(13-25-28(18)14-8-4-3-5-9-14)22-20(24)19-21(26-27-22)15-10-6-7-11-16(15)23(19)29/h3-11,13H,12H2,1-2H3
InChIKeyNGMGOQWMWFUXTF-UHFFFAOYSA-N
XLogP4.37
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze 20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one?
The IUPAC name of 20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one (CID 6406946) is 20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one.
What is the SMILES notation for 20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one?
The canonical SMILES for 20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one is CC1(C)Cc2c(cnn2-c2ccccc2)-c2nnc3c(c21)C(=O)c1ccccc1-3.
What is the InChIKey of 20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one?
The InChIKey is NGMGOQWMWFUXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O/c1-24(2)12-18-17(13-25-28(18)14-8-4-3-5-9-14)22-20(24)19-21(26-27-22)15-10-6-7-11-16(15)23(19)29/h3-11,13H,12H2,1-2H3.
What are the key properties of 20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one?
20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one has a molecular weight of 378.44 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one is sourced from PubChem (CID 6406946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).