(3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine

C15H17F2N3 — CID 155751604

IUPAC(3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine
SMILESCC1=C[C@]2(N)N=CC2=C/C1=C/C=C\C=C(/N)C(C)(F)F
InChIInChI=1S/C15H17F2N3/c1-10-8-15(19)12(9-20-15)7-11(10)5-3-4-6-13(18)14(2,16)17/h3-9H,18-19H2,1-2H3/b4-3-,11-5-,13-6-/t15-/m0/s1
InChIKeyRJWBYFZKQFFAOS-LXDPWMTPSA-N
MW277.32 g/mol
LogP2.59
Rot. Bonds3

About (3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine

(3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine (PubChem CID 155751604) has the molecular formula C15H17F2N3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine.

Molecular Properties

Compound Name(3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine
PubChem CID155751604
Molecular FormulaC15H17F2N3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine
SMILESCC1=C[C@]2(N)N=CC2=C/C1=C/C=C\C=C(/N)C(C)(F)F
InChIInChI=1S/C15H17F2N3/c1-10-8-15(19)12(9-20-15)7-11(10)5-3-4-6-13(18)14(2,16)17/h3-9H,18-19H2,1-2H3/b4-3-,11-5-,13-6-/t15-/m0/s1
InChIKeyRJWBYFZKQFFAOS-LXDPWMTPSA-N
XLogP2.59
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine?
The IUPAC name of (3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine (CID 155751604) is (3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine.
What is the SMILES notation for (3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine?
The canonical SMILES for (3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine is CC1=C[C@]2(N)N=CC2=C/C1=C/C=C\C=C(/N)C(C)(F)F.
What is the InChIKey of (3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine?
The InChIKey is RJWBYFZKQFFAOS-LXDPWMTPSA-N. The full InChI is InChI=1S/C15H17F2N3/c1-10-8-15(19)12(9-20-15)7-11(10)5-3-4-6-13(18)14(2,16)17/h3-9H,18-19H2,1-2H3/b4-3-,11-5-,13-6-/t15-/m0/s1.
What are the key properties of (3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine?
(3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine has a molecular weight of 277.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S)-3-[(2Z,4Z)-5-amino-6,6-difluorohepta-2,4-dienylidene]-4-methyl-7-azabicyclo[4.2.0]octa-1,4,7-trien-6-amine is sourced from PubChem (CID 155751604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).