3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C17H17FN4O — CID 134564015

IUPAC3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@@H](c1ccccc1)C[C@H]2F)N1CC2CC2C1
InChIInChI=1S/C17H17FN4O/c18-13-7-14(10-4-2-1-3-5-10)22-16(13)19-15(20-22)17(23)21-8-11-6-12(11)9-21/h1-5,11-14H,6-9H2/t11?,12?,13-,14-/m1/s1
InChIKeyWOSHAJYMMBXAPM-NWINJMCUSA-N
MW312.35 g/mol
LogP2.37
Rot. Bonds2

About 3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 134564015) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID134564015
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@@H](c1ccccc1)C[C@H]2F)N1CC2CC2C1
InChIInChI=1S/C17H17FN4O/c18-13-7-14(10-4-2-1-3-5-10)22-16(13)19-15(20-22)17(23)21-8-11-6-12(11)9-21/h1-5,11-14H,6-9H2/t11?,12?,13-,14-/m1/s1
InChIKeyWOSHAJYMMBXAPM-NWINJMCUSA-N
XLogP2.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-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 3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 134564015) is 3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for 3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)[C@@H](c1ccccc1)C[C@H]2F)N1CC2CC2C1.
What is the InChIKey of 3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is WOSHAJYMMBXAPM-NWINJMCUSA-N. The full InChI is InChI=1S/C17H17FN4O/c18-13-7-14(10-4-2-1-3-5-10)22-16(13)19-15(20-22)17(23)21-8-11-6-12(11)9-21/h1-5,11-14H,6-9H2/t11?,12?,13-,14-/m1/s1.
What are the key properties of 3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 312.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexan-3-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 134564015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).