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

C20H23N3O4 — CID 58765395

IUPAC5-acetyl-4-(2-methoxyphenyl)-2,4,5a,6,7,8,9a,10-octahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepine-3,9-dione
SMILESCOc1ccccc1C1C2=C(CNC2=O)NC2C(=O)CCCC2N1C(C)=O
InChIInChI=1S/C20H23N3O4/c1-11(24)23-14-7-5-8-15(25)18(14)22-13-10-21-20(26)17(13)19(23)12-6-3-4-9-16(12)27-2/h3-4,6,9,14,18-19,22H,5,7-8,10H2,1-2H3,(H,21,26)
InChIKeyYTJZWQKNIIOVRP-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.06
Rot. Bonds2

About 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

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 (PubChem CID 58765395) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-acetyl-4-(2-methoxyphenyl)-2,4,5a,6,7,8,9a,10-octahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepine-3,9-dione
PubChem CID58765395
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name5-acetyl-4-(2-methoxyphenyl)-2,4,5a,6,7,8,9a,10-octahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepine-3,9-dione
SMILESCOc1ccccc1C1C2=C(CNC2=O)NC2C(=O)CCCC2N1C(C)=O
InChIInChI=1S/C20H23N3O4/c1-11(24)23-14-7-5-8-15(25)18(14)22-13-10-21-20(26)17(13)19(23)12-6-3-4-9-16(12)27-2/h3-4,6,9,14,18-19,22H,5,7-8,10H2,1-2H3,(H,21,26)
InChIKeyYTJZWQKNIIOVRP-UHFFFAOYSA-N
XLogP1.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1C1C2=C(CNC2=O)NC2C(=O)CCCC2N1C(C)=O.
What is the InChIKey of 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?
The InChIKey is YTJZWQKNIIOVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-11(24)23-14-7-5-8-15(25)18(14)22-13-10-21-20(26)17(13)19(23)12-6-3-4-9-16(12)27-2/h3-4,6,9,14,18-19,22H,5,7-8,10H2,1-2H3,(H,21,26).
What are the key properties of 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?
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 has a molecular weight of 369.42 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58765395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).