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

C16H18FN3O2 — CID 137412636

IUPACcyclopropyl-[(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
SMILESCOC1=CC([C@@H]2C[C@H](F)c3nc(C(=O)C4CC4)nn32)CC=C1
InChIInChI=1S/C16H18FN3O2/c1-22-11-4-2-3-10(7-11)13-8-12(17)16-18-15(19-20(13)16)14(21)9-5-6-9/h2,4,7,9-10,12-13H,3,5-6,8H2,1H3/t10?,12-,13-/m0/s1
InChIKeyIGVHWTHFTJAKLG-OLPBLLBXSA-N
MW303.34 g/mol
LogP2.93
Rot. Bonds4

About 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

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 (PubChem CID 137412636) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopropyl-[(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
PubChem CID137412636
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Namecyclopropyl-[(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
SMILESCOC1=CC([C@@H]2C[C@H](F)c3nc(C(=O)C4CC4)nn32)CC=C1
InChIInChI=1S/C16H18FN3O2/c1-22-11-4-2-3-10(7-11)13-8-12(17)16-18-15(19-20(13)16)14(21)9-5-6-9/h2,4,7,9-10,12-13H,3,5-6,8H2,1H3/t10?,12-,13-/m0/s1
InChIKeyIGVHWTHFTJAKLG-OLPBLLBXSA-N
XLogP2.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=CC([C@@H]2C[C@H](F)c3nc(C(=O)C4CC4)nn32)CC=C1.
What is the InChIKey of 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?
The InChIKey is IGVHWTHFTJAKLG-OLPBLLBXSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-22-11-4-2-3-10(7-11)13-8-12(17)16-18-15(19-20(13)16)14(21)9-5-6-9/h2,4,7,9-10,12-13H,3,5-6,8H2,1H3/t10?,12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 303.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137412636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).