1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride

C20H21Cl2FN4O2 — CID 171669079

IUPAC1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride
SMILESCl.OC1(c2ccc(F)cc2)CCCN(Cc2nc(-c3cccnc3Cl)no2)CC1
InChIInChI=1S/C20H20ClFN4O2.ClH/c21-18-16(3-1-10-23-18)19-24-17(28-25-19)13-26-11-2-8-20(27,9-12-26)14-4-6-15(22)7-5-14;/h1,3-7,10,27H,2,8-9,11-13H2;1H
InChIKeyNYROKIXYDBALKB-UHFFFAOYSA-N
MW439.32 g/mol
LogP4.22
Rot. Bonds4

About 1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride

1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride (PubChem CID 171669079) has the molecular formula C20H21Cl2FN4O2 and a molecular weight of 439.32 g/mol. Its IUPAC name is 1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride.

Molecular Properties

Compound Name1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride
PubChem CID171669079
Molecular FormulaC20H21Cl2FN4O2
Molecular Weight439.32 g/mol
Exact Mass438.10
IUPAC Name1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride
SMILESCl.OC1(c2ccc(F)cc2)CCCN(Cc2nc(-c3cccnc3Cl)no2)CC1
InChIInChI=1S/C20H20ClFN4O2.ClH/c21-18-16(3-1-10-23-18)19-24-17(28-25-19)13-26-11-2-8-20(27,9-12-26)14-4-6-15(22)7-5-14;/h1,3-7,10,27H,2,8-9,11-13H2;1H
InChIKeyNYROKIXYDBALKB-UHFFFAOYSA-N
XLogP4.22
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol
CID 43818835
4-[[1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]morpholine;hydrochloride
CID 171669080
(4R,4aR,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 124764224
1-benzyl-4-(4-fluorophenyl)piperidin-4-ol;hydrochloride
CID 71627119
1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol
CID 110223517
(4R,4aS,8aS)-1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
CID 51689893
1-benzyl-3-(4-fluorophenyl)piperidin-3-ol;hydrochloride
CID 139758416
3-(2-chloro-3-pyridinyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51593014
4-(4-fluorophenyl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-ol;hydrochloride
CID 171667363
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 80702356
1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpiperidin-4-ol
CID 139005584

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride?
The IUPAC name of 1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride (CID 171669079) is 1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride.
What is the SMILES notation for 1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride?
The canonical SMILES for 1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride is Cl.OC1(c2ccc(F)cc2)CCCN(Cc2nc(-c3cccnc3Cl)no2)CC1.
What is the InChIKey of 1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride?
The InChIKey is NYROKIXYDBALKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2.ClH/c21-18-16(3-1-10-23-18)19-24-17(28-25-19)13-26-11-2-8-20(27,9-12-26)14-4-6-15(22)7-5-14;/h1,3-7,10,27H,2,8-9,11-13H2;1H.
What are the key properties of 1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride?
1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride has a molecular weight of 439.32 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)azepan-4-ol;hydrochloride is sourced from PubChem (CID 171669079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).