(5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C18H23F2N3 — CID 138553913

IUPAC(5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C\C(=C/CC)[C@@H]1C[C@H](F)c2nc([C@@H](F)C34CC(C3)C4)nn21
InChIInChI=1S/C18H23F2N3/c1-3-5-12(6-4-2)14-7-13(19)17-21-16(22-23(14)17)15(20)18-8-11(9-18)10-18/h3,5-6,11,13-15H,4,7-10H2,1-2H3/b5-3-,12-6+/t11?,13-,14-,15+,18?/m0/s1
InChIKeyOHYMZEIMFIBZRJ-GUADWVAISA-N
MW319.40 g/mol
LogP4.96
Rot. Bonds5

About (5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138553913) has the molecular formula C18H23F2N3 and a molecular weight of 319.40 g/mol. Its IUPAC name is (5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138553913
Molecular FormulaC18H23F2N3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name(5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C\C(=C/CC)[C@@H]1C[C@H](F)c2nc([C@@H](F)C34CC(C3)C4)nn21
InChIInChI=1S/C18H23F2N3/c1-3-5-12(6-4-2)14-7-13(19)17-21-16(22-23(14)17)15(20)18-8-11(9-18)10-18/h3,5-6,11,13-15H,4,7-10H2,1-2H3/b5-3-,12-6+/t11?,13-,14-,15+,18?/m0/s1
InChIKeyOHYMZEIMFIBZRJ-GUADWVAISA-N
XLogP4.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138553913) is (5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C/C=C\C(=C/CC)[C@@H]1C[C@H](F)c2nc([C@@H](F)C34CC(C3)C4)nn21.
What is the InChIKey of (5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is OHYMZEIMFIBZRJ-GUADWVAISA-N. The full InChI is InChI=1S/C18H23F2N3/c1-3-5-12(6-4-2)14-7-13(19)17-21-16(22-23(14)17)15(20)18-8-11(9-18)10-18/h3,5-6,11,13-15H,4,7-10H2,1-2H3/b5-3-,12-6+/t11?,13-,14-,15+,18?/m0/s1.
What are the key properties of (5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 319.40 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138553913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).