(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

C19H16N4O3S — CID 135929768

IUPAC(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
SMILESO=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(O)c1)Nc1nonc1N2
InChIInChI=1S/C19H16N4O3S/c24-12-4-1-3-10(7-12)17-16-13(20-18-19(21-17)23-26-22-18)8-11(9-14(16)25)15-5-2-6-27-15/h1-7,11,17,24H,8-9H2,(H,20,22)(H,21,23)/t11-,17+/m0/s1
InChIKeyBETPWRJQEJECOB-APPDUMDISA-N
MW380.43 g/mol
LogP3.82
Rot. Bonds2

About (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

(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 (PubChem CID 135929768) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135929768
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name(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
SMILESO=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(O)c1)Nc1nonc1N2
InChIInChI=1S/C19H16N4O3S/c24-12-4-1-3-10(7-12)17-16-13(20-18-19(21-17)23-26-22-18)8-11(9-14(16)25)15-5-2-6-27-15/h1-7,11,17,24H,8-9H2,(H,20,22)(H,21,23)/t11-,17+/m0/s1
InChIKeyBETPWRJQEJECOB-APPDUMDISA-N
XLogP3.82
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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)-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,8R)-5-(2,3-dimethoxyphenyl)-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135952563
4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
CID 69459979
cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073429
(6R,9S)-6-(4-hydroxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1094350
(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
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
[(2S)-oxolan-2-yl]methyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51400092
[(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043963
(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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(O)c1)Nc1nonc1N2.
What is the InChIKey of (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?
The InChIKey is BETPWRJQEJECOB-APPDUMDISA-N. The full InChI is InChI=1S/C19H16N4O3S/c24-12-4-1-3-10(7-12)17-16-13(20-18-19(21-17)23-26-22-18)8-11(9-14(16)25)15-5-2-6-27-15/h1-7,11,17,24H,8-9H2,(H,20,22)(H,21,23)/t11-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135929768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).