(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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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).