5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one

C19H20N2O5Se — CID 155512471

IUPAC5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c([Se]C)c1
InChIInChI=1S/C19H20N2O5Se/c1-24-12-6-5-11-16(20-9-15(22)21-17(11)18(12)23)10-7-13(25-2)19(26-3)14(8-10)27-4/h5-8,23H,9H2,1-4H3,(H,21,22)
InChIKeyRHHZTPXSACARDB-UHFFFAOYSA-N
MW435.34 g/mol
LogP1.59
Rot. Bonds5

About 5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one

5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155512471) has the molecular formula C19H20N2O5Se and a molecular weight of 435.34 g/mol. Its IUPAC name is 5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155512471
Molecular FormulaC19H20N2O5Se
Molecular Weight435.34 g/mol
Exact Mass436.05
IUPAC Name5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c([Se]C)c1
InChIInChI=1S/C19H20N2O5Se/c1-24-12-6-5-11-16(20-9-15(22)21-17(11)18(12)23)10-7-13(25-2)19(26-3)14(8-10)27-4/h5-8,23H,9H2,1-4H3,(H,21,22)
InChIKeyRHHZTPXSACARDB-UHFFFAOYSA-N
XLogP1.59
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118732616
8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 118732623
3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dimethoxyphenol
CID 53362757
7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 118732622
(3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one
CID 172750266
7,9-dimethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23275338
(7S)-3-(3,4-dimethoxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 26433697
2-methoxy-6-methyl-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol
CID 72725280
9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane
CID 144862133
2,8-dihydroxy-1,7-dimethoxy-3-methylanthracene-9,10-dione
CID 122196300
5,7,8-trimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 82159265
6-bromo-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol
CID 146373863

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155512471) is 5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one is COc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c([Se]C)c1.
What is the InChIKey of 5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is RHHZTPXSACARDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5Se/c1-24-12-6-5-11-16(20-9-15(22)21-17(11)18(12)23)10-7-13(25-2)19(26-3)14(8-10)27-4/h5-8,23H,9H2,1-4H3,(H,21,22).
What are the key properties of 5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 435.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155512471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).