2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole

C17H23FN4O — CID 95256306

IUPAC2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@@H](C)N2CCCN(Cc3ccccc3F)CC2)o1
InChIInChI=1S/C17H23FN4O/c1-13(17-20-19-14(2)23-17)22-9-5-8-21(10-11-22)12-15-6-3-4-7-16(15)18/h3-4,6-7,13H,5,8-12H2,1-2H3/t13-/m1/s1
InChIKeyBTHZPNNZWCMCMH-CYBMUJFWSA-N
MW318.40 g/mol
LogP2.79
Rot. Bonds4

About 2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole

2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 95256306) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID95256306
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@@H](C)N2CCCN(Cc3ccccc3F)CC2)o1
InChIInChI=1S/C17H23FN4O/c1-13(17-20-19-14(2)23-17)22-9-5-8-21(10-11-22)12-15-6-3-4-7-16(15)18/h3-4,6-7,13H,5,8-12H2,1-2H3/t13-/m1/s1
InChIKeyBTHZPNNZWCMCMH-CYBMUJFWSA-N
XLogP2.79
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(4-fluorophenyl)-5-[(1R)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 30637072
2-[(1R)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 95579457
2-[(1R)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 94176653
2-methyl-5-[(1R)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 51963529
4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 94176627
2-[[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 56787377
(2R)-1-[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 95325248
2-(3-chlorophenyl)-5-[(1R)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 8596494
2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 95579503
(2S)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 30720422
(2R)-N-carbamoyl-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanamide
CID 32721522
2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole
CID 95294360

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole (CID 95256306) is 2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc([C@@H](C)N2CCCN(Cc3ccccc3F)CC2)o1.
What is the InChIKey of 2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is BTHZPNNZWCMCMH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-13(17-20-19-14(2)23-17)22-9-5-8-21(10-11-22)12-15-6-3-4-7-16(15)18/h3-4,6-7,13H,5,8-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 318.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 95256306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).