(5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

C21H17ClN4O3 — CID 135886268

IUPAC(5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(O)cc1)Nc1nonc1N2
InChIInChI=1S/C21H17ClN4O3/c22-14-5-1-11(2-6-14)13-9-16-18(17(28)10-13)19(12-3-7-15(27)8-4-12)24-21-20(23-16)25-29-26-21/h1-8,13,19,27H,9-10H2,(H,23,25)(H,24,26)/t13-,19-/m1/s1
InChIKeyABXOXHZYVKDATD-BFUOFWGJSA-N
MW408.85 g/mol
LogP4.41
Rot. Bonds2

About (5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

(5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (PubChem CID 135886268) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is (5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-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-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID135886268
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name(5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(O)cc1)Nc1nonc1N2
InChIInChI=1S/C21H17ClN4O3/c22-14-5-1-11(2-6-14)13-9-16-18(17(28)10-13)19(12-3-7-15(27)8-4-12)24-21-20(23-16)25-29-26-21/h1-8,13,19,27H,9-10H2,(H,23,25)(H,24,26)/t13-,19-/m1/s1
InChIKeyABXOXHZYVKDATD-BFUOFWGJSA-N
XLogP4.41
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-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

(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)-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
(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
(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
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-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-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-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (CID 135886268) is (5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-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-(4-chlorophenyl)-5-(4-hydroxyphenyl)-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-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(O)cc1)Nc1nonc1N2.
What is the InChIKey of (5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The InChIKey is ABXOXHZYVKDATD-BFUOFWGJSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c22-14-5-1-11(2-6-14)13-9-16-18(17(28)10-13)19(12-3-7-15(27)8-4-12)24-21-20(23-16)25-29-26-21/h1-8,13,19,27H,9-10H2,(H,23,25)(H,24,26)/t13-,19-/m1/s1.
What are the key properties of (5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
(5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one has a molecular weight of 408.85 g/mol, XLogP of 4.41, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135886268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).