N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine

C22H24FN3O — CID 92707782

IUPACN-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine
SMILESFc1ccc([C@H](NC2CCCCCC2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H24FN3O/c23-18-14-12-16(13-15-18)20(24-19-10-6-1-2-7-11-19)22-26-25-21(27-22)17-8-4-3-5-9-17/h3-5,8-9,12-15,19-20,24H,1-2,6-7,10-11H2/t20-/m0/s1
InChIKeyYENYWPUAEYWSIB-FQEVSTJZSA-N
MW365.45 g/mol
LogP5.28
Rot. Bonds5

About N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine

N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine (PubChem CID 92707782) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine
PubChem CID92707782
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC NameN-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine
SMILESFc1ccc([C@H](NC2CCCCCC2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H24FN3O/c23-18-14-12-16(13-15-18)20(24-19-10-6-1-2-7-11-19)22-26-25-21(27-22)17-8-4-3-5-9-17/h3-5,8-9,12-15,19-20,24H,1-2,6-7,10-11H2/t20-/m0/s1
InChIKeyYENYWPUAEYWSIB-FQEVSTJZSA-N
XLogP5.28
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexanamine
CID 92700628
N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexanamine
CID 22432864
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
(1R)-1-(4-fluorophenyl)-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 94015415
N-[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethylaniline
CID 92700673
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxyaniline
CID 22432970
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067
2,6-difluoro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 46345862
1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 20944414
4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700728
(1S)-1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 92707787

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine?
The IUPAC name of N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine (CID 92707782) is N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine is Fc1ccc([C@H](NC2CCCCCC2)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine?
The InChIKey is YENYWPUAEYWSIB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24FN3O/c23-18-14-12-16(13-15-18)20(24-19-10-6-1-2-7-11-19)22-26-25-21(27-22)17-8-4-3-5-9-17/h3-5,8-9,12-15,19-20,24H,1-2,6-7,10-11H2/t20-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine?
N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine has a molecular weight of 365.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cycloheptanamine is sourced from PubChem (CID 92707782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).