[(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

C17H18FN3O2 — CID 137412606

IUPAC[(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
SMILESO=C(c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1C2COCC21
InChIInChI=1S/C17H18FN3O2/c18-12-6-13(9-4-2-1-3-5-9)21-17(12)19-16(20-21)15(22)14-10-7-23-8-11(10)14/h1-4,9-14H,5-8H2/t9?,10?,11?,12-,13-,14?/m0/s1
InChIKeyXDJNZZSMJNADOU-SQTULCNDSA-N
MW315.35 g/mol
LogP2.44
Rot. Bonds3

About [(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

[(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 (PubChem CID 137412606) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID137412606
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name[(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
SMILESO=C(c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1C2COCC21
InChIInChI=1S/C17H18FN3O2/c18-12-6-13(9-4-2-1-3-5-9)21-17(12)19-16(20-21)15(22)14-10-7-23-8-11(10)14/h1-4,9-14H,5-8H2/t9?,10?,11?,12-,13-,14?/m0/s1
InChIKeyXDJNZZSMJNADOU-SQTULCNDSA-N
XLogP2.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1C2COCC21.
What is the InChIKey of [(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?
The InChIKey is XDJNZZSMJNADOU-SQTULCNDSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-12-6-13(9-4-2-1-3-5-9)21-17(12)19-16(20-21)15(22)14-10-7-23-8-11(10)14/h1-4,9-14H,5-8H2/t9?,10?,11?,12-,13-,14?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 315.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 137412606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).