(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

C20H24N4O5 — CID 135886012

IUPAC(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
SMILESCOc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC
InChIInChI=1S/C20H24N4O5/c1-20(2)8-11-14(12(25)9-20)15(22-19-18(21-11)23-29-24-19)10-6-7-13(26-3)17(28-5)16(10)27-4/h6-7,15H,8-9H2,1-5H3,(H,21,23)(H,22,24)/t15-/m1/s1
InChIKeyIPSQTKOMRVCEHG-OAHLLOKOSA-N
MW400.44 g/mol
LogP3.32
Rot. Bonds4

About (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

(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 (PubChem CID 135886012) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135886012
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name(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
SMILESCOc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC
InChIInChI=1S/C20H24N4O5/c1-20(2)8-11-14(12(25)9-20)15(22-19-18(21-11)23-29-24-19)10-6-7-13(26-3)17(28-5)16(10)27-4/h6-7,15H,8-9H2,1-5H3,(H,21,23)(H,22,24)/t15-/m1/s1
InChIKeyIPSQTKOMRVCEHG-OAHLLOKOSA-N
XLogP3.32
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(5S)-5-(2,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886227
8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135654380
(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
8,8-dimethyl-5-quinolin-4-yl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135653852
5-(3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135653934
[4-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)-2,6-dimethoxyphenyl] acetate
CID 135715282
(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)-5-(3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135952421
(5S)-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929762
(5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874253

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is IPSQTKOMRVCEHG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-20(2)8-11-14(12(25)9-20)15(22-19-18(21-11)23-29-24-19)10-6-7-13(26-3)17(28-5)16(10)27-4/h6-7,15H,8-9H2,1-5H3,(H,21,23)(H,22,24)/t15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135886012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).