5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

C21H20N4O5 — CID 135658586

IUPAC5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESCOc1cccc(C2Nc3nonc3NC3=C2C(=O)CC(c2ccco2)C3)c1OC
InChIInChI=1S/C21H20N4O5/c1-27-16-6-3-5-12(19(16)28-2)18-17-13(22-20-21(23-18)25-30-24-20)9-11(10-14(17)26)15-7-4-8-29-15/h3-8,11,18H,9-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyFSAPWDXQFNRKKY-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.66
Rot. Bonds4

About 5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (PubChem CID 135658586) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID135658586
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESCOc1cccc(C2Nc3nonc3NC3=C2C(=O)CC(c2ccco2)C3)c1OC
InChIInChI=1S/C21H20N4O5/c1-27-16-6-3-5-12(19(16)28-2)18-17-13(22-20-21(23-18)25-30-24-20)9-11(10-14(17)26)15-7-4-8-29-15/h3-8,11,18H,9-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyFSAPWDXQFNRKKY-UHFFFAOYSA-N
XLogP3.66
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

(5S,8S)-8-(furan-2-yl)-5-(2,4,5-trimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135952524
(5R,8R)-5-(2,3-dimethoxyphenyl)-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135952563
(5S,8R)-8-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886178
(5R,8S)-8-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886175
8-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135654386
(5R,8R)-8-thiophen-2-yl-5-(2,3,4-trimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929789
(5R,8R)-5-(2-methoxyphenyl)-8-(4-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135899688
(6S,9S)-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41301138
5-(2,4-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135653775
(5R)-8,8-dimethyl-5-(2,3,4-trimethoxyphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886012
(5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929864
(5R,8R)-5-(2-fluorophenyl)-8-(4-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886054

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (CID 135658586) is 5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is COc1cccc(C2Nc3nonc3NC3=C2C(=O)CC(c2ccco2)C3)c1OC.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The InChIKey is FSAPWDXQFNRKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-27-16-6-3-5-12(19(16)28-2)18-17-13(22-20-21(23-18)25-30-24-20)9-11(10-14(17)26)15-7-4-8-29-15/h3-8,11,18H,9-10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one has a molecular weight of 408.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethoxyphenyl)-8-(furan-2-yl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135658586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).