[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone

C19H22FN3O — CID 137412436

IUPAC[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone
SMILESCC1C=CC=CC1[C@@H]1C[C@H](F)c2nc(C(=O)C3CC4(CC4)C3)nn21
InChIInChI=1S/C19H22FN3O/c1-11-4-2-3-5-13(11)15-8-14(20)18-21-17(22-23(15)18)16(24)12-9-19(10-12)6-7-19/h2-5,11-15H,6-10H2,1H3/t11?,13?,14-,15-/m0/s1
InChIKeyXEZVRLXQAGEPAW-MOQPVCNJSA-N
MW327.40 g/mol
LogP3.98
Rot. Bonds3

About [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone

[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone (PubChem CID 137412436) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone
PubChem CID137412436
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone
SMILESCC1C=CC=CC1[C@@H]1C[C@H](F)c2nc(C(=O)C3CC4(CC4)C3)nn21
InChIInChI=1S/C19H22FN3O/c1-11-4-2-3-5-13(11)15-8-14(20)18-21-17(22-23(15)18)16(24)12-9-19(10-12)6-7-19/h2-5,11-15H,6-10H2,1H3/t11?,13?,14-,15-/m0/s1
InChIKeyXEZVRLXQAGEPAW-MOQPVCNJSA-N
XLogP3.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone (CID 137412436) is [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone is CC1C=CC=CC1[C@@H]1C[C@H](F)c2nc(C(=O)C3CC4(CC4)C3)nn21.
What is the InChIKey of [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone?
The InChIKey is XEZVRLXQAGEPAW-MOQPVCNJSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-11-4-2-3-5-13(11)15-8-14(20)18-21-17(22-23(15)18)16(24)12-9-19(10-12)6-7-19/h2-5,11-15H,6-10H2,1H3/t11?,13?,14-,15-/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone?
[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone has a molecular weight of 327.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-spiro[2.3]hexan-5-ylmethanone is sourced from PubChem (CID 137412436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).