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

C18H20FN3O2 — CID 175613529

IUPAC[(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone
SMILESO=C(c1nc2n(n1)[C@H](C1=CC=CCC=C1)C[C@@H]2F)C1CCCOC1
InChIInChI=1S/C18H20FN3O2/c19-14-10-15(12-6-3-1-2-4-7-12)22-18(14)20-17(21-22)16(23)13-8-5-9-24-11-13/h1,3-4,6-7,13-15H,2,5,8-11H2/t13?,14-,15-/m0/s1
InChIKeyNALCBIVQWKPPNW-FGRDXJNISA-N
MW329.38 g/mol
LogP3.29
Rot. Bonds3

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

[(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone (PubChem CID 175613529) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is [(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone.

Molecular Properties

Compound Name[(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone
PubChem CID175613529
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name[(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone
SMILESO=C(c1nc2n(n1)[C@H](C1=CC=CCC=C1)C[C@@H]2F)C1CCCOC1
InChIInChI=1S/C18H20FN3O2/c19-14-10-15(12-6-3-1-2-4-7-12)22-18(14)20-17(21-22)16(23)13-8-5-9-24-11-13/h1,3-4,6-7,13-15H,2,5,8-11H2/t13?,14-,15-/m0/s1
InChIKeyNALCBIVQWKPPNW-FGRDXJNISA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone?
The IUPAC name of [(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone (CID 175613529) is [(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone.
What is the SMILES notation for [(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone?
The canonical SMILES for [(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone is O=C(c1nc2n(n1)[C@H](C1=CC=CCC=C1)C[C@@H]2F)C1CCCOC1.
What is the InChIKey of [(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone?
The InChIKey is NALCBIVQWKPPNW-FGRDXJNISA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-14-10-15(12-6-3-1-2-4-7-12)22-18(14)20-17(21-22)16(23)13-8-5-9-24-11-13/h1,3-4,6-7,13-15H,2,5,8-11H2/t13?,14-,15-/m0/s1.
What are the key properties of [(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone?
[(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone has a molecular weight of 329.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-5-cyclohepta-1,3,6-trien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(oxan-3-yl)methanone is sourced from PubChem (CID 175613529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).