(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

C19H22N4O4 — CID 135886227

IUPAC(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
SMILESCOc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C19H22N4O4/c1-19(2)8-12-15(13(24)9-19)16(21-18-17(20-12)22-27-23-18)11-6-5-10(25-3)7-14(11)26-4/h5-7,16H,8-9H2,1-4H3,(H,20,22)(H,21,23)/t16-/m0/s1
InChIKeyRXZXPVCPUBUITH-INIZCTEOSA-N
MW370.41 g/mol
LogP3.31
Rot. Bonds3

About (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

(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 (PubChem CID 135886227) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135886227
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(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
SMILESCOc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C19H22N4O4/c1-19(2)8-12-15(13(24)9-19)16(21-18-17(20-12)22-27-23-18)11-6-5-10(25-3)7-14(11)26-4/h5-7,16H,8-9H2,1-4H3,(H,20,22)(H,21,23)/t16-/m0/s1
InChIKeyRXZXPVCPUBUITH-INIZCTEOSA-N
XLogP3.31
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
(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)-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
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
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)-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 135874254
(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
[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
(5S)-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874258
(5R)-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874257
(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
2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide
CID 135715264

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is RXZXPVCPUBUITH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-19(2)8-12-15(13(24)9-19)16(21-18-17(20-12)22-27-23-18)11-6-5-10(25-3)7-14(11)26-4/h5-7,16H,8-9H2,1-4H3,(H,20,22)(H,21,23)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135886227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).