(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

C22H22N4O6 — CID 135952524

IUPAC(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
SMILESCOc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC
InChIInChI=1S/C22H22N4O6/c1-28-16-10-18(30-3)17(29-2)9-12(16)20-19-13(23-21-22(24-20)26-32-25-21)7-11(8-14(19)27)15-5-4-6-31-15/h4-6,9-11,20H,7-8H2,1-3H3,(H,23,25)(H,24,26)/t11-,20-/m0/s1
InChIKeyYMBHZJNKCBRMFF-YBTHPKLGSA-N
MW438.44 g/mol
LogP3.67
Rot. Bonds5

About (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

(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 (PubChem CID 135952524) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135952524
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name(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
SMILESCOc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC
InChIInChI=1S/C22H22N4O6/c1-28-16-10-18(30-3)17(29-2)9-12(16)20-19-13(23-21-22(24-20)26-32-25-21)7-11(8-14(19)27)15-5-4-6-31-15/h4-6,9-11,20H,7-8H2,1-3H3,(H,23,25)(H,24,26)/t11-,20-/m0/s1
InChIKeyYMBHZJNKCBRMFF-YBTHPKLGSA-N
XLogP3.67
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

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
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
methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1207758
(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-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
(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
(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-(2,3-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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC.
What is the InChIKey of (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?
The InChIKey is YMBHZJNKCBRMFF-YBTHPKLGSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-28-16-10-18(30-3)17(29-2)9-12(16)20-19-13(23-21-22(24-20)26-32-25-21)7-11(8-14(19)27)15-5-4-6-31-15/h4-6,9-11,20H,7-8H2,1-3H3,(H,23,25)(H,24,26)/t11-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135952524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).