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Cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

C22H25N3O — CID 156610116

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACcyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESO=C(C1CCCCC1)N1C2CCC1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C22H25N3O/c26-22(16-9-5-2-6-10-16)25-17-11-12-20(25)18-14-23-21(24-19(18)13-17)15-7-3-1-4-8-15/h1,3-4,7-8,14,16-17,20H,2,5-6,9-13H2
InChIKeyMIMQHESIQNAHPE-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.31
Rot. Bonds2

About Cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

Cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (PubChem CID 156610116) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.

Molecular Properties

Compound NameCyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
PubChem CID156610116
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Namecyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESO=C(C1CCCCC1)N1C2CCC1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C22H25N3O/c26-22(16-9-5-2-6-10-16)25-17-11-12-20(25)18-14-23-21(24-19(18)13-17)15-7-3-1-4-8-15/h1,3-4,7-8,14,16-17,20H,2,5-6,9-13H2
InChIKeyMIMQHESIQNAHPE-UHFFFAOYSA-N
XLogP4.31
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The IUPAC name of Cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (CID 156610116) is cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.
What is the SMILES notation for Cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The canonical SMILES for Cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is O=C(C1CCCCC1)N1C2CCC1c1cnc(-c3ccccc3)nc1C2.
What is the InChIKey of Cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The InChIKey is MIMQHESIQNAHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c26-22(16-9-5-2-6-10-16)25-17-11-12-20(25)18-14-23-21(24-19(18)13-17)15-7-3-1-4-8-15/h1,3-4,7-8,14,16-17,20H,2,5-6,9-13H2.
What are the key properties of Cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
Cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone has a molecular weight of 347.46 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is sourced from PubChem (CID 156610116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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