5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one

C20H23N3O4 — CID 90888263

IUPAC5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one
SMILESCOc1ccccc1C1c2c(c[nH]c2O)NC2CCCC(=O)C2N1C(C)=O
InChIInChI=1S/C20H23N3O4/c1-11(24)23-18(12-6-3-4-9-16(12)27-2)17-14(10-21-20(17)26)22-13-7-5-8-15(25)19(13)23/h3-4,6,9-10,13,18-19,21-22,26H,5,7-8H2,1-2H3
InChIKeyUFYSIFVZBDFFRI-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.58
Rot. Bonds2

About 5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one

5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one (PubChem CID 90888263) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one
PubChem CID90888263
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one
SMILESCOc1ccccc1C1c2c(c[nH]c2O)NC2CCCC(=O)C2N1C(C)=O
InChIInChI=1S/C20H23N3O4/c1-11(24)23-18(12-6-3-4-9-16(12)27-2)17-14(10-21-20(17)26)22-13-7-5-8-15(25)19(13)23/h3-4,6,9-10,13,18-19,21-22,26H,5,7-8H2,1-2H3
InChIKeyUFYSIFVZBDFFRI-UHFFFAOYSA-N
XLogP2.58
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol
CID 91184592
1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone
CID 90970787
5-acetyl-4-(2-methoxyphenyl)-2,4,5a,6,7,8,9a,10-octahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepine-3,9-dione
CID 58765395
2-(2-methoxyphenyl)cycloheptan-1-one
CID 44718991
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 7127617
(2R,3S)-2-(2-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 51970481
3-(cyclopentylmethyl)-2-(2-methoxyphenyl)-5-methylimidazolidin-4-one
CID 83247801
5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765411
(5R)-5-(2-methoxyphenyl)imidazolidine-2,4-dione
CID 94255380
(2R)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 780391
(3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
CID 99907734
2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 44825093

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one?
The IUPAC name of 5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one (CID 90888263) is 5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one.
What is the SMILES notation for 5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one?
The canonical SMILES for 5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one is COc1ccccc1C1c2c(c[nH]c2O)NC2CCCC(=O)C2N1C(C)=O.
What is the InChIKey of 5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one?
The InChIKey is UFYSIFVZBDFFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-11(24)23-18(12-6-3-4-9-16(12)27-2)17-14(10-21-20(17)26)22-13-7-5-8-15(25)19(13)23/h3-4,6,9-10,13,18-19,21-22,26H,5,7-8H2,1-2H3.
What are the key properties of 5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one?
5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one has a molecular weight of 369.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-hydroxy-4-(2-methoxyphenyl)-2,4,5a,7,8,9,9a,10-octahydropyrrolo[3,4-b][1,5]benzodiazepin-6-one is sourced from PubChem (CID 90888263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).