3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one

C17H16BrN3O3 — CID 120851862

IUPAC3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one
SMILESCc1c(-c2nc(C3(N)CCCC3)no2)c(=O)oc2ccc(Br)cc12
InChIInChI=1S/C17H16BrN3O3/c1-9-11-8-10(18)4-5-12(11)23-15(22)13(9)14-20-16(21-24-14)17(19)6-2-3-7-17/h4-5,8H,2-3,6-7,19H2,1H3
InChIKeyRLVAALSKBJXHJZ-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.64
Rot. Bonds2

About 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one

3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one (PubChem CID 120851862) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one
PubChem CID120851862
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one
SMILESCc1c(-c2nc(C3(N)CCCC3)no2)c(=O)oc2ccc(Br)cc12
InChIInChI=1S/C17H16BrN3O3/c1-9-11-8-10(18)4-5-12(11)23-15(22)13(9)14-20-16(21-24-14)17(19)6-2-3-7-17/h4-5,8H,2-3,6-7,19H2,1H3
InChIKeyRLVAALSKBJXHJZ-UHFFFAOYSA-N
XLogP3.64
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352515
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860206
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855098
1-[5-(3-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850184
1-[5-(2-bromo-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 114560827
1-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853935
1-[5-(5-methylfuro[3,2-b]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851641
1-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 107940671
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride
CID 120855673
1-[5-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61354512
1-[5-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853372
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859443

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one?
The IUPAC name of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one (CID 120851862) is 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one.
What is the SMILES notation for 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one?
The canonical SMILES for 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one is Cc1c(-c2nc(C3(N)CCCC3)no2)c(=O)oc2ccc(Br)cc12.
What is the InChIKey of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one?
The InChIKey is RLVAALSKBJXHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-9-11-8-10(18)4-5-12(11)23-15(22)13(9)14-20-16(21-24-14)17(19)6-2-3-7-17/h4-5,8H,2-3,6-7,19H2,1H3.
What are the key properties of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one?
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one has a molecular weight of 390.24 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-6-bromo-4-methylchromen-2-one is sourced from PubChem (CID 120851862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).