2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine

C25H22FN5O — CID 58354741

IUPAC2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C25H22FN5O/c1-31(2)10-11-32-18-7-5-16(6-8-18)23-20(26)14-29-25-24(23)19-12-21(28-15-22(19)30-25)17-4-3-9-27-13-17/h3-9,12-15H,10-11H2,1-2H3,(H,29,30)
InChIKeyINLAGRZJQARYGU-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.92
Rot. Bonds6

About 2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine

2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine (PubChem CID 58354741) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine
PubChem CID58354741
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C25H22FN5O/c1-31(2)10-11-32-18-7-5-16(6-8-18)23-20(26)14-29-25-24(23)19-12-21(28-15-22(19)30-25)17-4-3-9-27-13-17/h3-9,12-15H,10-11H2,1-2H3,(H,29,30)
InChIKeyINLAGRZJQARYGU-UHFFFAOYSA-N
XLogP4.92
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine (CID 58354741) is 2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.
What is the InChIKey of 2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is INLAGRZJQARYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-31(2)10-11-32-18-7-5-16(6-8-18)23-20(26)14-29-25-24(23)19-12-21(28-15-22(19)30-25)17-4-3-9-27-13-17/h3-9,12-15H,10-11H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine?
2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 427.48 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 58354741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).