2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile

C25H20F3N7O — CID 166547835

IUPAC2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile
SMILESCc1nnc2nc(N3CCOCc4c(C#CC(C)(C)C#N)cccc43)c3ccc(C(F)(F)F)nc3n12
InChIInChI=1S/C25H20F3N7O/c1-15-32-33-23-31-21(17-7-8-20(25(26,27)28)30-22(17)35(15)23)34-11-12-36-13-18-16(5-4-6-19(18)34)9-10-24(2,3)14-29/h4-8H,11-13H2,1-3H3
InChIKeyPZYIIJISJSEWKE-UHFFFAOYSA-N
MW491.48 g/mol
LogP4.57
Rot. Bonds1

About 2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile

2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile (PubChem CID 166547835) has the molecular formula C25H20F3N7O and a molecular weight of 491.48 g/mol. Its IUPAC name is 2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile
PubChem CID166547835
Molecular FormulaC25H20F3N7O
Molecular Weight491.48 g/mol
Exact Mass491.17
IUPAC Name2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile
SMILESCc1nnc2nc(N3CCOCc4c(C#CC(C)(C)C#N)cccc43)c3ccc(C(F)(F)F)nc3n12
InChIInChI=1S/C25H20F3N7O/c1-15-32-33-23-31-21(17-7-8-20(25(26,27)28)30-22(17)35(15)23)34-11-12-36-13-18-16(5-4-6-19(18)34)9-10-24(2,3)14-29/h4-8H,11-13H2,1-3H3
InChIKeyPZYIIJISJSEWKE-UHFFFAOYSA-N
XLogP4.57
TPSA92.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile?
The IUPAC name of 2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile (CID 166547835) is 2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile?
The canonical SMILES for 2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile is Cc1nnc2nc(N3CCOCc4c(C#CC(C)(C)C#N)cccc43)c3ccc(C(F)(F)F)nc3n12.
What is the InChIKey of 2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile?
The InChIKey is PZYIIJISJSEWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O/c1-15-32-33-23-31-21(17-7-8-20(25(26,27)28)30-22(17)35(15)23)34-11-12-36-13-18-16(5-4-6-19(18)34)9-10-24(2,3)14-29/h4-8H,11-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile?
2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile has a molecular weight of 491.48 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[1-[3-methyl-12-(trifluoromethyl)-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]but-3-ynenitrile is sourced from PubChem (CID 166547835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).