7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one

C9H6N4O3 — CID 595399

IUPAC7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one
SMILESO=c1cc(-c2ccco2)nc2c(n1)NON2
InChIInChI=1S/C9H6N4O3/c14-7-4-5(6-2-1-3-15-6)10-8-9(11-7)13-16-12-8/h1-4H,(H,10,12)(H,11,13,14)
InChIKeyBTKALFVIHWZGIO-UHFFFAOYSA-N
MW218.17 g/mol
LogP0.78
Rot. Bonds1

About 7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one

7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one (PubChem CID 595399) has the molecular formula C9H6N4O3 and a molecular weight of 218.17 g/mol. Its IUPAC name is 7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one.

Molecular Properties

Compound Name7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one
PubChem CID595399
Molecular FormulaC9H6N4O3
Molecular Weight218.17 g/mol
Exact Mass218.04
IUPAC Name7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one
SMILESO=c1cc(-c2ccco2)nc2c(n1)NON2
InChIInChI=1S/C9H6N4O3/c14-7-4-5(6-2-1-3-15-6)10-8-9(11-7)13-16-12-8/h1-4H,(H,10,12)(H,11,13,14)
InChIKeyBTKALFVIHWZGIO-UHFFFAOYSA-N
XLogP0.78
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(furan-2-yl)-2-phenyl-1H-pyrimidin-6-one
CID 136692919
2-ethyl-4-(furan-2-yl)-1H-pyrimidin-6-one
CID 136692914
5-amino-3-(furan-2-yl)-1H-pyridazin-6-one
CID 51589117
5-(furan-2-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17355041
4-(furan-2-yl)-6-methyl-1H-pyrimidine-2-thione
CID 106518148
2-chloro-6-(furan-2-yl)pyrimidin-4-amine
CID 66520852
5-(furan-2-yl)-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 22308876
6-(furan-2-yl)-2-methylpyrimidine-4-carboxylic acid
CID 121206884
6,7-bis(furan-2-yl)-[1,3]dithiolo[4,5-g]quinoxalin-2-one
CID 102200324
1-ethenyl-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-one
CID 22929324
3-(furan-2-yl)-1,4-benzoxazin-2-one
CID 164680158
5-chloro-2-(furan-2-yl)quinoline-4-carboxylic acid
CID 14006738

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one?
The IUPAC name of 7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one (CID 595399) is 7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one.
What is the SMILES notation for 7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one?
The canonical SMILES for 7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one is O=c1cc(-c2ccco2)nc2c(n1)NON2.
What is the InChIKey of 7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one?
The InChIKey is BTKALFVIHWZGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O3/c14-7-4-5(6-2-1-3-15-6)10-8-9(11-7)13-16-12-8/h1-4H,(H,10,12)(H,11,13,14).
What are the key properties of 7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one?
7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one has a molecular weight of 218.17 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one is sourced from PubChem (CID 595399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).