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

C19H24FN3O2 — CID 137412654

IUPAC1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)CC3CCOCC3)nn21
InChIInChI=1S/C19H24FN3O2/c1-3-4-5-6-13(2)16-12-15(20)19-21-18(22-23(16)19)17(24)11-14-7-9-25-10-8-14/h3-6,14-16H,2,7-12H2,1H3/b4-3-,6-5-/t15-,16-/m0/s1
InChIKeyNDCMNDYAJCVZHW-NERXRSMHSA-N
MW345.42 g/mol
LogP3.92
Rot. Bonds6

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

1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone (PubChem CID 137412654) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone
PubChem CID137412654
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)CC3CCOCC3)nn21
InChIInChI=1S/C19H24FN3O2/c1-3-4-5-6-13(2)16-12-15(20)19-21-18(22-23(16)19)17(24)11-14-7-9-25-10-8-14/h3-6,14-16H,2,7-12H2,1H3/b4-3-,6-5-/t15-,16-/m0/s1
InChIKeyNDCMNDYAJCVZHW-NERXRSMHSA-N
XLogP3.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone
CID 137412386
[(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 137412388
1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
CID 137412574
[(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone
CID 137412606
[(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]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 137412632
cyclopropyl-[(5S,7S)-7-fluoro-5-(3-methoxycyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412636
[(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
[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-methyloxolan-2-yl)methanone
CID 138515782
cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 138515831
[(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]-(3-methyloxetan-3-yl)methanone
CID 138515860
[(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
cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 142514959

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone (CID 137412654) is 1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone is C=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)CC3CCOCC3)nn21.
What is the InChIKey of 1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is NDCMNDYAJCVZHW-NERXRSMHSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-3-4-5-6-13(2)16-12-15(20)19-21-18(22-23(16)19)17(24)11-14-7-9-25-10-8-14/h3-6,14-16H,2,7-12H2,1H3/b4-3-,6-5-/t15-,16-/m0/s1.
What are the key properties of 1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone?
1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 345.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 137412654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).