(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

C22H19FN4O3 — CID 135886054

IUPAC(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
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2ccccc2F)cc1
InChIInChI=1S/C22H19FN4O3/c1-29-14-8-6-12(7-9-14)13-10-17-19(18(28)11-13)20(15-4-2-3-5-16(15)23)25-22-21(24-17)26-30-27-22/h2-9,13,20H,10-11H2,1H3,(H,24,26)(H,25,27)/t13-,20+/m1/s1
InChIKeyJSILQWHOQBESMV-XCLFUZPHSA-N
MW406.42 g/mol
LogP4.20
Rot. Bonds3

About (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

(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 (PubChem CID 135886054) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135886054
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name(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
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2ccccc2F)cc1
InChIInChI=1S/C22H19FN4O3/c1-29-14-8-6-12(7-9-14)13-10-17-19(18(28)11-13)20(15-4-2-3-5-16(15)23)25-22-21(24-17)26-30-27-22/h2-9,13,20H,10-11H2,1H3,(H,24,26)(H,25,27)/t13-,20+/m1/s1
InChIKeyJSILQWHOQBESMV-XCLFUZPHSA-N
XLogP4.20
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 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

(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
(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
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
(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
(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-(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
9-(4-ethoxyphenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064245
(6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27125188
(6R,9S)-6-(2,6-difluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140268

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2ccccc2F)cc1.
What is the InChIKey of (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?
The InChIKey is JSILQWHOQBESMV-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-29-14-8-6-12(7-9-14)13-10-17-19(18(28)11-13)20(15-4-2-3-5-16(15)23)25-22-21(24-17)26-30-27-22/h2-9,13,20H,10-11H2,1H3,(H,24,26)(H,25,27)/t13-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.42 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135886054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).