(2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol

C18H24F2N2O — CID 143711850

IUPAC(2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol
SMILESCCC1=CNCC(C(=C\NC)/C(F)=C\C/C=C\C(F)=C\CO)=C1
InChIInChI=1S/C18H24F2N2O/c1-3-14-10-15(12-22-11-14)17(13-21-2)18(20)7-5-4-6-16(19)8-9-23/h4,6-8,10-11,13,21-23H,3,5,9,12H2,1-2H3/b6-4-,16-8-,17-13+,18-7+
InChIKeyKAGGASHFESRYIY-RIXKXJAKSA-N
MW322.40 g/mol
LogP3.56
Rot. Bonds8

About (2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol

(2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol (PubChem CID 143711850) has the molecular formula C18H24F2N2O and a molecular weight of 322.40 g/mol. Its IUPAC name is (2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol.

Molecular Properties

Compound Name(2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol
PubChem CID143711850
Molecular FormulaC18H24F2N2O
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name(2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol
SMILESCCC1=CNCC(C(=C\NC)/C(F)=C\C/C=C\C(F)=C\CO)=C1
InChIInChI=1S/C18H24F2N2O/c1-3-14-10-15(12-22-11-14)17(13-21-2)18(20)7-5-4-6-16(19)8-9-23/h4,6-8,10-11,13,21-23H,3,5,9,12H2,1-2H3/b6-4-,16-8-,17-13+,18-7+
InChIKeyKAGGASHFESRYIY-RIXKXJAKSA-N
XLogP3.56
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol 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,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol?
The IUPAC name of (2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol (CID 143711850) is (2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol.
What is the SMILES notation for (2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol?
The canonical SMILES for (2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol is CCC1=CNCC(C(=C\NC)/C(F)=C\C/C=C\C(F)=C\CO)=C1.
What is the InChIKey of (2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol?
The InChIKey is KAGGASHFESRYIY-RIXKXJAKSA-N. The full InChI is InChI=1S/C18H24F2N2O/c1-3-14-10-15(12-22-11-14)17(13-21-2)18(20)7-5-4-6-16(19)8-9-23/h4,6-8,10-11,13,21-23H,3,5,9,12H2,1-2H3/b6-4-,16-8-,17-13+,18-7+.
What are the key properties of (2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol?
(2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol has a molecular weight of 322.40 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,7E,9E)-9-(5-ethyl-1,2-dihydropyridin-3-yl)-3,8-difluoro-10-(methylamino)deca-2,4,7,9-tetraen-1-ol is sourced from PubChem (CID 143711850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).