methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate

C17H16N4O4 — CID 135899670

IUPACmethyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3nonc3NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C17H16N4O4/c1-24-17(23)10-7-5-9(6-8-10)14-13-11(3-2-4-12(13)22)18-15-16(19-14)21-25-20-15/h5-8,14H,2-4H2,1H3,(H,18,20)(H,19,21)/t14-/m1/s1
InChIKeyFMBXAJRZVAYYSF-CQSZACIVSA-N
MW340.34 g/mol
LogP2.44
Rot. Bonds2

About methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate

methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate (PubChem CID 135899670) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate
PubChem CID135899670
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Namemethyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3nonc3NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C17H16N4O4/c1-24-17(23)10-7-5-9(6-8-10)14-13-11(3-2-4-12(13)22)18-15-16(19-14)21-25-20-15/h5-8,14H,2-4H2,1H3,(H,18,20)(H,19,21)/t14-/m1/s1
InChIKeyFMBXAJRZVAYYSF-CQSZACIVSA-N
XLogP2.44
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135952494
(5S,8R)-5-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886046
(5S,8S)-5-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886045
5-(2,3-difluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135654132
methyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131302
2-ethylsulfanylethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864435
(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
methyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 746997
methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate
CID 135535024
methyl 4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)benzoate
CID 2951529
methyl 4-[(6R,9S)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1038826
8-(4-fluorophenyl)-5-(3-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135658354

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate?
The IUPAC name of methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate (CID 135899670) is methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate is COC(=O)c1ccc([C@H]2Nc3nonc3NC3=C2C(=O)CCC3)cc1.
What is the InChIKey of methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate?
The InChIKey is FMBXAJRZVAYYSF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-24-17(23)10-7-5-9(6-8-10)14-13-11(3-2-4-12(13)22)18-15-16(19-14)21-25-20-15/h5-8,14H,2-4H2,1H3,(H,18,20)(H,19,21)/t14-/m1/s1.
What are the key properties of methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate?
methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate has a molecular weight of 340.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R)-6-oxo-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl]benzoate is sourced from PubChem (CID 135899670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).