1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine

C16H15N7O — CID 71548594

IUPAC1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine
SMILESCNC1CN(c2nc3ncc(-c4ccco4)cc3n3cnnc23)C1
InChIInChI=1S/C16H15N7O/c1-17-11-7-22(8-11)15-16-21-19-9-23(16)12-5-10(6-18-14(12)20-15)13-3-2-4-24-13/h2-6,9,11,17H,7-8H2,1H3
InChIKeyHCOFYFDBWVOHQU-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.34
Rot. Bonds3

About 1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine

1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine (PubChem CID 71548594) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine.

Molecular Properties

Compound Name1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine
PubChem CID71548594
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine
SMILESCNC1CN(c2nc3ncc(-c4ccco4)cc3n3cnnc23)C1
InChIInChI=1S/C16H15N7O/c1-17-11-7-22(8-11)15-16-21-19-9-23(16)12-5-10(6-18-14(12)20-15)13-3-2-4-24-13/h2-6,9,11,17H,7-8H2,1H3
InChIKeyHCOFYFDBWVOHQU-UHFFFAOYSA-N
XLogP1.34
TPSA84.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine?
The IUPAC name of 1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine (CID 71548594) is 1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine.
What is the SMILES notation for 1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine?
The canonical SMILES for 1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine is CNC1CN(c2nc3ncc(-c4ccco4)cc3n3cnnc23)C1.
What is the InChIKey of 1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine?
The InChIKey is HCOFYFDBWVOHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c1-17-11-7-22(8-11)15-16-21-19-9-23(16)12-5-10(6-18-14(12)20-15)13-3-2-4-24-13/h2-6,9,11,17H,7-8H2,1H3.
What are the key properties of 1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine?
1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine has a molecular weight of 321.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(furan-2-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine is sourced from PubChem (CID 71548594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).