(5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol

C20H22N2O4 — CID 135430560

IUPAC(5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol
SMILESCC[C@H]1C(C)=NN=C(c2ccc(OC)c(O)c2)c2cc(OC)c(O)cc21
InChIInChI=1S/C20H22N2O4/c1-5-13-11(2)21-22-20(12-6-7-18(25-3)16(23)8-12)15-10-19(26-4)17(24)9-14(13)15/h6-10,13,23-24H,5H2,1-4H3/t13-/m0/s1
InChIKeyMWBAHRRFJNAKHK-ZDUSSCGKSA-N
MW354.41 g/mol
LogP3.84
Rot. Bonds4

About (5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol

(5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol (PubChem CID 135430560) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol.

Molecular Properties

Compound Name(5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol
PubChem CID135430560
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol
SMILESCC[C@H]1C(C)=NN=C(c2ccc(OC)c(O)c2)c2cc(OC)c(O)cc21
InChIInChI=1S/C20H22N2O4/c1-5-13-11(2)21-22-20(12-6-7-18(25-3)16(23)8-12)15-10-19(26-4)17(24)9-14(13)15/h6-10,13,23-24H,5H2,1-4H3/t13-/m0/s1
InChIKeyMWBAHRRFJNAKHK-ZDUSSCGKSA-N
XLogP3.84
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-5-ethyl-7-methoxy-4-methyl-5H-2,3-benzodiazepine;ethane
CID 142904993
2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine
CID 15587280
1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone
CID 58919517
5-ethyl-7-methoxy-4-methyl-5H-2,3-benzodiazepin-8-ol
CID 151854113
1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone
CID 135508097
1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine
CID 15587233
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
5-(2-fluoro-5-methylphenyl)-2-methoxyphenol
CID 53220775
2-methoxy-5-(4-methylnaphthalen-1-yl)phenol
CID 53405298
diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 11291749
2-methoxy-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]phenol
CID 61280570
5-methoxybenzene-1,2,4-triol
CID 20551665

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol?
The IUPAC name of (5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol (CID 135430560) is (5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol.
What is the SMILES notation for (5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol?
The canonical SMILES for (5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol is CC[C@H]1C(C)=NN=C(c2ccc(OC)c(O)c2)c2cc(OC)c(O)cc21.
What is the InChIKey of (5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol?
The InChIKey is MWBAHRRFJNAKHK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-5-13-11(2)21-22-20(12-6-7-18(25-3)16(23)8-12)15-10-19(26-4)17(24)9-14(13)15/h6-10,13,23-24H,5H2,1-4H3/t13-/m0/s1.
What are the key properties of (5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol?
(5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol has a molecular weight of 354.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol is sourced from PubChem (CID 135430560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).