(2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine

C26H28FN7O — CID 143665390

IUPAC(2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine
SMILESN/C1=C(\C=N\N2CCOCC2)C(/Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)=N/C=C\CC1
InChIInChI=1S/C26H28FN7O/c27-21-5-3-4-19(14-21)18-34-25-8-7-22(15-20(25)16-31-34)32-26-23(24(28)6-1-2-9-29-26)17-30-33-10-12-35-13-11-33/h2-5,7-9,14-17H,1,6,10-13,18,28H2,(H,29,32)/b9-2-,24-23+,30-17+
InChIKeyOAQNYYOSTZCDGP-GCMRBSGOSA-N
MW473.56 g/mol
LogP3.87
Rot. Bonds5

About (2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine

(2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine (PubChem CID 143665390) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is (2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine.

Molecular Properties

Compound Name(2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine
PubChem CID143665390
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name(2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine
SMILESN/C1=C(\C=N\N2CCOCC2)C(/Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)=N/C=C\CC1
InChIInChI=1S/C26H28FN7O/c27-21-5-3-4-19(14-21)18-34-25-8-7-22(15-20(25)16-31-34)32-26-23(24(28)6-1-2-9-29-26)17-30-33-10-12-35-13-11-33/h2-5,7-9,14-17H,1,6,10-13,18,28H2,(H,29,32)/b9-2-,24-23+,30-17+
InChIKeyOAQNYYOSTZCDGP-GCMRBSGOSA-N
XLogP3.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine?
The IUPAC name of (2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine (CID 143665390) is (2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine.
What is the SMILES notation for (2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine?
The canonical SMILES for (2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine is N/C1=C(\C=N\N2CCOCC2)C(/Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)=N/C=C\CC1.
What is the InChIKey of (2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine?
The InChIKey is OAQNYYOSTZCDGP-GCMRBSGOSA-N. The full InChI is InChI=1S/C26H28FN7O/c27-21-5-3-4-19(14-21)18-34-25-8-7-22(15-20(25)16-31-34)32-26-23(24(28)6-1-2-9-29-26)17-30-33-10-12-35-13-11-33/h2-5,7-9,14-17H,1,6,10-13,18,28H2,(H,29,32)/b9-2-,24-23+,30-17+.
What are the key properties of (2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine?
(2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine has a molecular weight of 473.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine is sourced from PubChem (CID 143665390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).