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

C12H12FN3O3 — CID 117416691

IUPAC[3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2c(F)ccc3c2OCCCO3)no1
InChIInChI=1S/C12H12FN3O3/c13-7-2-3-8-11(18-5-1-4-17-8)10(7)12-15-9(6-14)19-16-12/h2-3H,1,4-6,14H2
InChIKeyNWHIJMVPYUBBRZ-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.50
Rot. Bonds2

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

[3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117416691) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is [3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117416691
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name[3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2c(F)ccc3c2OCCCO3)no1
InChIInChI=1S/C12H12FN3O3/c13-7-2-3-8-11(18-5-1-4-17-8)10(7)12-15-9(6-14)19-16-12/h2-3H,1,4-6,14H2
InChIKeyNWHIJMVPYUBBRZ-UHFFFAOYSA-N
XLogP1.50
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117369999
[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117467452
[3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117463577
[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117375304
[3-(2-chloro-3-fluoro-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117356000
[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117443998
[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008074
[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83403632
5-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-3-amine
CID 117344208
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-fluorophenol
CID 136968319
[3-(2,3-dihydro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309097
[3-(3-chloro-6-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397354

Frequently Asked Questions

What is the IUPAC name of [3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117416691) is [3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(-c2c(F)ccc3c2OCCCO3)no1.
What is the InChIKey of [3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is NWHIJMVPYUBBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c13-7-2-3-8-11(18-5-1-4-17-8)10(7)12-15-9(6-14)19-16-12/h2-3H,1,4-6,14H2.
What are the key properties of [3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 265.24 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117416691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).