N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine

C15H18FN3 — CID 138711059

IUPACN-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine
SMILESCC/C=C(\C=C/CF)NC1=NC2=CC(C=CN2)C=C1
InChIInChI=1S/C15H18FN3/c1-2-4-13(5-3-9-16)18-14-7-6-12-8-10-17-15(11-12)19-14/h3-8,10-12,17H,2,9H2,1H3,(H,18,19)/b5-3-,13-4+
InChIKeyZTZHGTZNMLUSGX-OHOMROLUSA-N
MW259.33 g/mol
LogP2.94
Rot. Bonds4

About N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine

N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine (PubChem CID 138711059) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine.

Molecular Properties

Compound NameN-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine
PubChem CID138711059
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC NameN-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine
SMILESCC/C=C(\C=C/CF)NC1=NC2=CC(C=CN2)C=C1
InChIInChI=1S/C15H18FN3/c1-2-4-13(5-3-9-16)18-14-7-6-12-8-10-17-15(11-12)19-14/h3-8,10-12,17H,2,9H2,1H3,(H,18,19)/b5-3-,13-4+
InChIKeyZTZHGTZNMLUSGX-OHOMROLUSA-N
XLogP2.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine?
The IUPAC name of N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine (CID 138711059) is N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine.
What is the SMILES notation for N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine?
The canonical SMILES for N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine is CC/C=C(\C=C/CF)NC1=NC2=CC(C=CN2)C=C1.
What is the InChIKey of N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine?
The InChIKey is ZTZHGTZNMLUSGX-OHOMROLUSA-N. The full InChI is InChI=1S/C15H18FN3/c1-2-4-13(5-3-9-16)18-14-7-6-12-8-10-17-15(11-12)19-14/h3-8,10-12,17H,2,9H2,1H3,(H,18,19)/b5-3-,13-4+.
What are the key properties of N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine?
N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine has a molecular weight of 259.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-2,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraen-3-amine is sourced from PubChem (CID 138711059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).