[(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]-(oxan-3-yl)methanone

C18H22FN3O2 — CID 138515903

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]-(oxan-3-yl)methanone
SMILESCC1([C@@H]2C[C@H](F)c3nc(C(=O)C4CCCOC4)nn32)C=CC=CC1
InChIInChI=1S/C18H22FN3O2/c1-18(7-3-2-4-8-18)14-10-13(19)17-20-16(21-22(14)17)15(23)12-6-5-9-24-11-12/h2-4,7,12-14H,5-6,8-11H2,1H3/t12?,13-,14-,18?/m0/s1
InChIKeyLTLXKKRKTZZMOO-HPGRBHQUSA-N
MW331.39 g/mol
LogP3.37
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]-(oxan-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]-(oxan-3-yl)methanone (PubChem CID 138515903) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 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]-(oxan-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]-(oxan-3-yl)methanone
PubChem CID138515903
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
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]-(oxan-3-yl)methanone
SMILESCC1([C@@H]2C[C@H](F)c3nc(C(=O)C4CCCOC4)nn32)C=CC=CC1
InChIInChI=1S/C18H22FN3O2/c1-18(7-3-2-4-8-18)14-10-13(19)17-20-16(21-22(14)17)15(23)12-6-5-9-24-11-12/h2-4,7,12-14H,5-6,8-11H2,1H3/t12?,13-,14-,18?/m0/s1
InChIKeyLTLXKKRKTZZMOO-HPGRBHQUSA-N
XLogP3.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.37
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]-(oxan-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]-(oxan-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]-(oxan-3-yl)methanone (CID 138515903) 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]-(oxan-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]-(oxan-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]-(oxan-3-yl)methanone is CC1([C@@H]2C[C@H](F)c3nc(C(=O)C4CCCOC4)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]-(oxan-3-yl)methanone?
The InChIKey is LTLXKKRKTZZMOO-HPGRBHQUSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-18(7-3-2-4-8-18)14-10-13(19)17-20-16(21-22(14)17)15(23)12-6-5-9-24-11-12/h2-4,7,12-14H,5-6,8-11H2,1H3/t12?,13-,14-,18?/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]-(oxan-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]-(oxan-3-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 3.37, 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]-(oxan-3-yl)methanone is sourced from PubChem (CID 138515903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).