[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone

C18H20FN3O2 — CID 153140565

IUPAC[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone
SMILESCC1C=CC=CC1[C@@H]1C[C@H](F)c2nc(C(=O)C3C4COCC43)nn21
InChIInChI=1S/C18H20FN3O2/c1-9-4-2-3-5-10(9)14-6-13(19)18-20-17(21-22(14)18)16(23)15-11-7-24-8-12(11)15/h2-5,9-15H,6-8H2,1H3/t9?,10?,11?,12?,13-,14-,15?/m0/s1
InChIKeyVYNUUWVDGKYFFK-LEPBTCBTSA-N
MW329.38 g/mol
LogP2.69
Rot. Bonds3

About [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone

[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone (PubChem CID 153140565) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone
PubChem CID153140565
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone
SMILESCC1C=CC=CC1[C@@H]1C[C@H](F)c2nc(C(=O)C3C4COCC43)nn21
InChIInChI=1S/C18H20FN3O2/c1-9-4-2-3-5-10(9)14-6-13(19)18-20-17(21-22(14)18)16(23)15-11-7-24-8-12(11)15/h2-5,9-15H,6-8H2,1H3/t9?,10?,11?,12?,13-,14-,15?/m0/s1
InChIKeyVYNUUWVDGKYFFK-LEPBTCBTSA-N
XLogP2.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone (CID 153140565) is [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone is CC1C=CC=CC1[C@@H]1C[C@H](F)c2nc(C(=O)C3C4COCC43)nn21.
What is the InChIKey of [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone?
The InChIKey is VYNUUWVDGKYFFK-LEPBTCBTSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-9-4-2-3-5-10(9)14-6-13(19)18-20-17(21-22(14)18)16(23)15-11-7-24-8-12(11)15/h2-5,9-15H,6-8H2,1H3/t9?,10?,11?,12?,13-,14-,15?/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone?
[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone has a molecular weight of 329.38 g/mol, XLogP of 2.69, 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-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone is sourced from PubChem (CID 153140565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).