(2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol

C17H21FN2O — CID 144562630

IUPAC(2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol
SMILESC/C=C\C=C(C(\C=C(N)c1ccccc1F)=N/C)/[C@@H](C)O
InChIInChI=1S/C17H21FN2O/c1-4-5-8-13(12(2)21)17(20-3)11-16(19)14-9-6-7-10-15(14)18/h4-12,21H,19H2,1-3H3/b5-4-,13-8+,16-11?,20-17-/t12-/m1/s1
InChIKeyFZPHJKHUBLJWAE-ISUKMVSESA-N
MW288.37 g/mol
LogP3.08
Rot. Bonds5

About (2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol

(2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol (PubChem CID 144562630) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is (2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol.

Molecular Properties

Compound Name(2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol
PubChem CID144562630
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name(2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol
SMILESC/C=C\C=C(C(\C=C(N)c1ccccc1F)=N/C)/[C@@H](C)O
InChIInChI=1S/C17H21FN2O/c1-4-5-8-13(12(2)21)17(20-3)11-16(19)14-9-6-7-10-15(14)18/h4-12,21H,19H2,1-3H3/b5-4-,13-8+,16-11?,20-17-/t12-/m1/s1
InChIKeyFZPHJKHUBLJWAE-ISUKMVSESA-N
XLogP3.08
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-4-amino-3-[(Z)-2-(4-fluorophenyl)-2-(methylideneamino)ethenyl]-2-methylpent-3-en-2-ol
CID 138535217
[(2Z,4Z,6Z)-1-(2-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-1-iminoocta-2,4,6-trien-3-yl]-methylazanide
CID 144562629
(E)-1-amino-1-(4-fluorophenyl)-3-methyliminobut-1-en-2-ol
CID 177057316
[3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol
CID 142199117
3-[1-(3-Fluorophenyl)ethenylimino]butan-2-amine;methanol
CID 155718585
(Z)-4-amino-2-methylimino-4-phenylbut-3-en-1-ol
CID 166957525
(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol
CID 143382136

Frequently Asked Questions

What is the IUPAC name of (2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol?
The IUPAC name of (2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol (CID 144562630) is (2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol.
What is the SMILES notation for (2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol?
The canonical SMILES for (2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol is C/C=C\C=C(C(\C=C(N)c1ccccc1F)=N/C)/[C@@H](C)O.
What is the InChIKey of (2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol?
The InChIKey is FZPHJKHUBLJWAE-ISUKMVSESA-N. The full InChI is InChI=1S/C17H21FN2O/c1-4-5-8-13(12(2)21)17(20-3)11-16(19)14-9-6-7-10-15(14)18/h4-12,21H,19H2,1-3H3/b5-4-,13-8+,16-11?,20-17-/t12-/m1/s1.
What are the key properties of (2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol?
(2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol has a molecular weight of 288.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol is sourced from PubChem (CID 144562630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).