2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide

C15H17N3O — CID 143094958

IUPAC2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1=CC(n2ccc3c2=NC=3)CC=C1
InChIInChI=1S/C15H17N3O/c1-17(2)14(19)9-11-4-3-5-13(8-11)18-7-6-12-10-16-15(12)18/h3-4,6-8,10,13H,5,9H2,1-2H3
InChIKeyZFSHGJYIADPEDC-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.76
Rot. Bonds3

About 2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide

2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide (PubChem CID 143094958) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide
PubChem CID143094958
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1=CC(n2ccc3c2=NC=3)CC=C1
InChIInChI=1S/C15H17N3O/c1-17(2)14(19)9-11-4-3-5-13(8-11)18-7-6-12-10-16-15(12)18/h3-4,6-8,10,13H,5,9H2,1-2H3
InChIKeyZFSHGJYIADPEDC-UHFFFAOYSA-N
XLogP0.76
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide (CID 143094958) is 2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CC1=CC(n2ccc3c2=NC=3)CC=C1.
What is the InChIKey of 2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide?
The InChIKey is ZFSHGJYIADPEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-17(2)14(19)9-11-4-3-5-13(8-11)18-7-6-12-10-16-15(12)18/h3-4,6-8,10,13H,5,9H2,1-2H3.
What are the key properties of 2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide?
2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide has a molecular weight of 255.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,7-diazabicyclo[3.2.0]hepta-1(7),3,5-trien-2-yl)cyclohexa-1,5-dien-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 143094958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).