[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine

C15H19N3O3 — CID 117467452

IUPAC[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(C)c1c(-c2noc(CN)n2)ccc2c1OCCCO2
InChIInChI=1S/C15H19N3O3/c1-9(2)13-10(15-17-12(8-16)21-18-15)4-5-11-14(13)20-7-3-6-19-11/h4-5,9H,3,6-8,16H2,1-2H3
InChIKeySFNFDHIPCAHTEV-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.48
Rot. Bonds3

About [3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117467452) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is [3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117467452
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(C)c1c(-c2noc(CN)n2)ccc2c1OCCCO2
InChIInChI=1S/C15H19N3O3/c1-9(2)13-10(15-17-12(8-16)21-18-15)4-5-11-14(13)20-7-3-6-19-11/h4-5,9H,3,6-8,16H2,1-2H3
InChIKeySFNFDHIPCAHTEV-UHFFFAOYSA-N
XLogP2.48
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117416691
[3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117494358
[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117443998
[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117369999
[3-(2,3-dihydro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309097
4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413721
1-[(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117408202
2-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117345190
[3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117463577
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117440825
[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117479683
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclohexan-1-amine
CID 117467764

Frequently Asked Questions

What is the IUPAC name of [3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117467452) is [3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine is CC(C)c1c(-c2noc(CN)n2)ccc2c1OCCCO2.
What is the InChIKey of [3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is SFNFDHIPCAHTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-9(2)13-10(15-17-12(8-16)21-18-15)4-5-11-14(13)20-7-3-6-19-11/h4-5,9H,3,6-8,16H2,1-2H3.
What are the key properties of [3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 289.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117467452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).