(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

C22H22N4O5S — CID 135929789

IUPAC(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
SMILESCOc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC
InChIInChI=1S/C22H22N4O5S/c1-28-15-7-6-12(19(29-2)20(15)30-3)18-17-13(23-21-22(24-18)26-31-25-21)9-11(10-14(17)27)16-5-4-8-32-16/h4-8,11,18H,9-10H2,1-3H3,(H,23,25)(H,24,26)/t11-,18-/m1/s1
InChIKeyROYAQOKIEQYAGS-ADLMAVQZSA-N
MW454.51 g/mol
LogP4.14
Rot. Bonds5

About (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

(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 (PubChem CID 135929789) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135929789
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name(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
SMILESCOc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC
InChIInChI=1S/C22H22N4O5S/c1-28-15-7-6-12(19(29-2)20(15)30-3)18-17-13(23-21-22(24-18)26-31-25-21)9-11(10-14(17)27)16-5-4-8-32-16/h4-8,11,18H,9-10H2,1-3H3,(H,23,25)(H,24,26)/t11-,18-/m1/s1
InChIKeyROYAQOKIEQYAGS-ADLMAVQZSA-N
XLogP4.14
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929811
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
(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
(5R,8S)-5-(3-hydroxyphenyl)-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929768
methyl (4S,7S)-2-methyl-5-oxo-7-thiophen-2-yl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043768
6-(2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064318
(6R,9S)-6-(2,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046175
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is ROYAQOKIEQYAGS-ADLMAVQZSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-28-15-7-6-12(19(29-2)20(15)30-3)18-17-13(23-21-22(24-18)26-31-25-21)9-11(10-14(17)27)16-5-4-8-32-16/h4-8,11,18H,9-10H2,1-3H3,(H,23,25)(H,24,26)/t11-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135929789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).