10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine

C25H28FN7O — CID 91016255

IUPAC10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine
SMILESC=C(C=CC(F)=CC)C1CC=CCCn2nc(Nc3ccc(-n4cnc(C)n4)c(OC)c3)nc21
InChIInChI=1S/C25H28FN7O/c1-5-19(26)11-10-17(2)21-9-7-6-8-14-32-24(21)29-25(31-32)28-20-12-13-22(23(15-20)34-4)33-16-27-18(3)30-33/h5-7,10-13,15-16,21H,2,8-9,14H2,1,3-4H3,(H,28,31)
InChIKeyBRQZQHFTYPVNQI-UHFFFAOYSA-N
MW461.55 g/mol
LogP5.34
Rot. Bonds7

About 10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine

10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine (PubChem CID 91016255) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine.

Molecular Properties

Compound Name10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine
PubChem CID91016255
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine
SMILESC=C(C=CC(F)=CC)C1CC=CCCn2nc(Nc3ccc(-n4cnc(C)n4)c(OC)c3)nc21
InChIInChI=1S/C25H28FN7O/c1-5-19(26)11-10-17(2)21-9-7-6-8-14-32-24(21)29-25(31-32)28-20-12-13-22(23(15-20)34-4)33-16-27-18(3)30-33/h5-7,10-13,15-16,21H,2,8-9,14H2,1,3-4H3,(H,28,31)
InChIKeyBRQZQHFTYPVNQI-UHFFFAOYSA-N
XLogP5.34
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine?
The IUPAC name of 10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine (CID 91016255) is 10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine.
What is the SMILES notation for 10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine?
The canonical SMILES for 10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine is C=C(C=CC(F)=CC)C1CC=CCCn2nc(Nc3ccc(-n4cnc(C)n4)c(OC)c3)nc21.
What is the InChIKey of 10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine?
The InChIKey is BRQZQHFTYPVNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-5-19(26)11-10-17(2)21-9-7-6-8-14-32-24(21)29-25(31-32)28-20-12-13-22(23(15-20)34-4)33-16-27-18(3)30-33/h5-7,10-13,15-16,21H,2,8-9,14H2,1,3-4H3,(H,28,31).
What are the key properties of 10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine?
10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine has a molecular weight of 461.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine is sourced from PubChem (CID 91016255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).