7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one

C22H25N3O5 — CID 171907324

IUPAC7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one
SMILESCC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCC(c2nc(C(C)C)no2)CC1
InChIInChI=1S/C22H25N3O5/c1-13(2)20-23-21(30-24-20)16-8-10-25(11-9-16)22(27)14(3)28-17-6-4-15-5-7-19(26)29-18(15)12-17/h4-7,12-14,16H,8-11H2,1-3H3
InChIKeyCRRXCDPOGUKADM-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.47
Rot. Bonds5

About 7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one

7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one (PubChem CID 171907324) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one
PubChem CID171907324
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one
SMILESCC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCC(c2nc(C(C)C)no2)CC1
InChIInChI=1S/C22H25N3O5/c1-13(2)20-23-21(30-24-20)16-8-10-25(11-9-16)22(27)14(3)28-17-6-4-15-5-7-19(26)29-18(15)12-17/h4-7,12-14,16H,8-11H2,1-3H3
InChIKeyCRRXCDPOGUKADM-UHFFFAOYSA-N
XLogP3.47
TPSA98.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxychromen-2-one
CID 7290736
7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one
CID 171911417
7-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 171389391
(2S)-1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 51984852
(2R)-1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 51984851
7-[1-oxo-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-2-yl]oxychromen-2-one
CID 171906876
7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one
CID 171388634
2-(4-chlorophenoxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 86889096
2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 91946318
(2R)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 40784143
(2S)-2-(2-propan-2-ylimidazol-1-yl)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 95140403
[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 97273167

Frequently Asked Questions

What is the IUPAC name of 7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one?
The IUPAC name of 7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one (CID 171907324) is 7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one.
What is the SMILES notation for 7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one?
The canonical SMILES for 7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one is CC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCC(c2nc(C(C)C)no2)CC1.
What is the InChIKey of 7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one?
The InChIKey is CRRXCDPOGUKADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-13(2)20-23-21(30-24-20)16-8-10-25(11-9-16)22(27)14(3)28-17-6-4-15-5-7-19(26)29-18(15)12-17/h4-7,12-14,16H,8-11H2,1-3H3.
What are the key properties of 7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one?
7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one has a molecular weight of 411.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one is sourced from PubChem (CID 171907324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).