(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

C17H18N4O5 — CID 135952494

IUPAC(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
SMILESCOc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)CCC3)cc(OC)c1O
InChIInChI=1S/C17H18N4O5/c1-24-11-6-8(7-12(25-2)15(11)23)14-13-9(4-3-5-10(13)22)18-16-17(19-14)21-26-20-16/h6-7,14,23H,3-5H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyJNAASYFXWWQGGV-AWEZNQCLSA-N
MW358.35 g/mol
LogP2.38
Rot. Bonds3

About (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

(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 (PubChem CID 135952494) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135952494
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name(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
SMILESCOc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)CCC3)cc(OC)c1O
InChIInChI=1S/C17H18N4O5/c1-24-11-6-8(7-12(25-2)15(11)23)14-13-9(4-3-5-10(13)22)18-16-17(19-14)21-26-20-16/h6-7,14,23H,3-5H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyJNAASYFXWWQGGV-AWEZNQCLSA-N
XLogP2.38
TPSA118.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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
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
[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
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135653491
(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
9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2982390
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)CCC3)cc(OC)c1O.
What is the InChIKey of (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?
The InChIKey is JNAASYFXWWQGGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-24-11-6-8(7-12(25-2)15(11)23)14-13-9(4-3-5-10(13)22)18-16-17(19-14)21-26-20-16/h6-7,14,23H,3-5H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135952494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).