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

C18H22FN3O2 — CID 163937417

IUPAC[(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone
SMILESC=C/C(=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)[C@@]3(C)CCOC3)nn21
InChIInChI=1S/C18H22FN3O2/c1-4-6-7-12(5-2)14-10-13(19)17-20-16(21-22(14)17)15(23)18(3)8-9-24-11-18/h4-7,13-14H,2,8-11H2,1,3H3/b6-4-,12-7+/t13-,14-,18-/m0/s1
InChIKeyRNZZKJURRQKGNS-MWDPWIJLSA-N
MW331.39 g/mol
LogP3.53
Rot. Bonds5

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

[(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone (PubChem CID 163937417) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone
PubChem CID163937417
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name[(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone
SMILESC=C/C(=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)[C@@]3(C)CCOC3)nn21
InChIInChI=1S/C18H22FN3O2/c1-4-6-7-12(5-2)14-10-13(19)17-20-16(21-22(14)17)15(23)18(3)8-9-24-11-18/h4-7,13-14H,2,8-11H2,1,3H3/b6-4-,12-7+/t13-,14-,18-/m0/s1
InChIKeyRNZZKJURRQKGNS-MWDPWIJLSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone (CID 163937417) is [(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone is C=C/C(=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)[C@@]3(C)CCOC3)nn21.
What is the InChIKey of [(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone?
The InChIKey is RNZZKJURRQKGNS-MWDPWIJLSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-4-6-7-12(5-2)14-10-13(19)17-20-16(21-22(14)17)15(23)18(3)8-9-24-11-18/h4-7,13-14H,2,8-11H2,1,3H3/b6-4-,12-7+/t13-,14-,18-/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone?
[(5S,7S)-7-fluoro-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone has a molecular weight of 331.39 g/mol, XLogP of 3.53, 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-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone is sourced from PubChem (CID 163937417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).