[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone

C18H22FN3O2 — CID 138515782

IUPAC[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)C3(C)CCCO3)nn21
InChIInChI=1S/C18H22FN3O2/c1-4-5-6-8-12(2)14-11-13(19)17-20-16(21-22(14)17)15(23)18(3)9-7-10-24-18/h4-6,8,13-14H,2,7,9-11H2,1,3H3/b5-4-,8-6-/t13-,14-,18?/m0/s1
InChIKeyJVICBNWQHUOIJB-FEISGTPCSA-N
MW331.39 g/mol
LogP3.67
Rot. Bonds5

About [(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone

[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone (PubChem CID 138515782) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone
PubChem CID138515782
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)C3(C)CCCO3)nn21
InChIInChI=1S/C18H22FN3O2/c1-4-5-6-8-12(2)14-11-13(19)17-20-16(21-22(14)17)15(23)18(3)9-7-10-24-18/h4-6,8,13-14H,2,7,9-11H2,1,3H3/b5-4-,8-6-/t13-,14-,18?/m0/s1
InChIKeyJVICBNWQHUOIJB-FEISGTPCSA-N
XLogP3.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone 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 [(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone (CID 138515782) is [(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone is C=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)C3(C)CCCO3)nn21.
What is the InChIKey of [(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone?
The InChIKey is JVICBNWQHUOIJB-FEISGTPCSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-4-5-6-8-12(2)14-11-13(19)17-20-16(21-22(14)17)15(23)18(3)9-7-10-24-18/h4-6,8,13-14H,2,7,9-11H2,1,3H3/b5-4-,8-6-/t13-,14-,18?/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone?
[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone is sourced from PubChem (CID 138515782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).