5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one

C20H23N3O5 — CID 155547017

IUPAC5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c(N(C)C)c1
InChIInChI=1S/C20H23N3O5/c1-23(2)13-8-11(9-15(27-4)20(13)28-5)17-12-6-7-14(26-3)19(25)18(12)22-16(24)10-21-17/h6-9,25H,10H2,1-5H3,(H,22,24)
InChIKeyJKASYRXVZFNIIH-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.27
Rot. Bonds5

About 5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one

5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155547017) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155547017
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c(N(C)C)c1
InChIInChI=1S/C20H23N3O5/c1-23(2)13-8-11(9-15(27-4)20(13)28-5)17-12-6-7-14(26-3)19(25)18(12)22-16(24)10-21-17/h6-9,25H,10H2,1-5H3,(H,22,24)
InChIKeyJKASYRXVZFNIIH-UHFFFAOYSA-N
XLogP2.27
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7,8-diethoxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 9858430
8-Methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118732615
8,9-Dimethoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118732618
9-Hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118732625
7-Hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118732627
5-(3,4-Dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155512471
4-(3,4-dimethoxy-5-methylselanylphenyl)-8-hydroxy-7-methoxy-1H-quinolin-2-one
CID 155526181
5-(3,4-Dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155527211
9-Hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155547205
9-Hydroxy-8-methoxy-5-(8-methoxy-2,2-dimethylchromen-6-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155558372
5-(3,4-Dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155568096
2-(dimethylamino)-N-[2-hydroxy-3-methoxy-6-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 168291422

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155547017) is 5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one is COc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c(N(C)C)c1.
What is the InChIKey of 5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is JKASYRXVZFNIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-23(2)13-8-11(9-15(27-4)20(13)28-5)17-12-6-7-14(26-3)19(25)18(12)22-16(24)10-21-17/h6-9,25H,10H2,1-5H3,(H,22,24).
What are the key properties of 5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 385.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155547017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).