[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone

C17H20FN3O2 — CID 137412656

IUPAC[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCC1([C@@H]2C[C@H](F)c3nc(C(=O)[C@H]4CCOC4)nn32)C=CC=CC1
InChIInChI=1S/C17H20FN3O2/c1-17(6-3-2-4-7-17)13-9-12(18)16-19-15(20-21(13)16)14(22)11-5-8-23-10-11/h2-4,6,11-13H,5,7-10H2,1H3/t11-,12-,13-,17?/m0/s1
InChIKeyDJKOVFOTEOHHQL-FJZWGFDLSA-N
MW317.36 g/mol
LogP2.98
Rot. Bonds3

About [(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone

[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone (PubChem CID 137412656) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone
PubChem CID137412656
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCC1([C@@H]2C[C@H](F)c3nc(C(=O)[C@H]4CCOC4)nn32)C=CC=CC1
InChIInChI=1S/C17H20FN3O2/c1-17(6-3-2-4-7-17)13-9-12(18)16-19-15(20-21(13)16)14(22)11-5-8-23-10-11/h2-4,6,11-13H,5,7-10H2,1H3/t11-,12-,13-,17?/m0/s1
InChIKeyDJKOVFOTEOHHQL-FJZWGFDLSA-N
XLogP2.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone (CID 137412656) is [(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone is CC1([C@@H]2C[C@H](F)c3nc(C(=O)[C@H]4CCOC4)nn32)C=CC=CC1.
What is the InChIKey of [(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone?
The InChIKey is DJKOVFOTEOHHQL-FJZWGFDLSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-17(6-3-2-4-7-17)13-9-12(18)16-19-15(20-21(13)16)14(22)11-5-8-23-10-11/h2-4,6,11-13H,5,7-10H2,1H3/t11-,12-,13-,17?/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone?
[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone has a molecular weight of 317.36 g/mol, XLogP of 2.98, 3 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-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 137412656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).