2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide

C25H28FN5O2 — CID 143585549

IUPAC2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide
SMILESC[C@H]1[C@H]2CC[C@@H]1N(CCCNc1nnc(-c3ccc(NC(=O)c4ccccc4F)cc3)o1)C2
InChIInChI=1S/C25H28FN5O2/c1-16-18-9-12-22(16)31(15-18)14-4-13-27-25-30-29-24(33-25)17-7-10-19(11-8-17)28-23(32)20-5-2-3-6-21(20)26/h2-3,5-8,10-11,16,18,22H,4,9,12-15H2,1H3,(H,27,30)(H,28,32)/t16-,18-,22-/m0/s1
InChIKeyLVFDNEYORJTZBJ-ZJBJCVSYSA-N
MW449.53 g/mol
LogP4.66
Rot. Bonds8

About 2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide

2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide (PubChem CID 143585549) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide
PubChem CID143585549
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide
SMILESC[C@H]1[C@H]2CC[C@@H]1N(CCCNc1nnc(-c3ccc(NC(=O)c4ccccc4F)cc3)o1)C2
InChIInChI=1S/C25H28FN5O2/c1-16-18-9-12-22(16)31(15-18)14-4-13-27-25-30-29-24(33-25)17-7-10-19(11-8-17)28-23(32)20-5-2-3-6-21(20)26/h2-3,5-8,10-11,16,18,22H,4,9,12-15H2,1H3,(H,27,30)(H,28,32)/t16-,18-,22-/m0/s1
InChIKeyLVFDNEYORJTZBJ-ZJBJCVSYSA-N
XLogP4.66
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide (CID 143585549) is 2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide is C[C@H]1[C@H]2CC[C@@H]1N(CCCNc1nnc(-c3ccc(NC(=O)c4ccccc4F)cc3)o1)C2.
What is the InChIKey of 2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
The InChIKey is LVFDNEYORJTZBJ-ZJBJCVSYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-16-18-9-12-22(16)31(15-18)14-4-13-27-25-30-29-24(33-25)17-7-10-19(11-8-17)28-23(32)20-5-2-3-6-21(20)26/h2-3,5-8,10-11,16,18,22H,4,9,12-15H2,1H3,(H,27,30)(H,28,32)/t16-,18-,22-/m0/s1.
What are the key properties of 2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[5-[3-[(1S,4R,7S)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 143585549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).