2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone

C25H25N5O2 — CID 26705665

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCCN(C)c2nc3ccccc3nc21
InChIInChI=1S/C25H25N5O2/c1-17(31)29-15-12-18-8-3-4-9-19(18)22(29)16-23(32)30-14-7-13-28(2)24-25(30)27-21-11-6-5-10-20(21)26-24/h3-6,8-12,15,22H,7,13-14,16H2,1-2H3/t22-/m1/s1
InChIKeyVHXBOYWNVBTKQE-JOCHJYFZSA-N
MW427.51 g/mol
LogP3.77
Rot. Bonds2

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone (PubChem CID 26705665) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone
PubChem CID26705665
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCCN(C)c2nc3ccccc3nc21
InChIInChI=1S/C25H25N5O2/c1-17(31)29-15-12-18-8-3-4-9-19(18)22(29)16-23(32)30-14-7-13-28(2)24-25(30)27-21-11-6-5-10-20(21)26-24/h3-6,8-12,15,22H,7,13-14,16H2,1-2H3/t22-/m1/s1
InChIKeyVHXBOYWNVBTKQE-JOCHJYFZSA-N
XLogP3.77
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone (CID 26705665) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCCN(C)c2nc3ccccc3nc21.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone?
The InChIKey is VHXBOYWNVBTKQE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-17(31)29-15-12-18-8-3-4-9-19(18)22(29)16-23(32)30-14-7-13-28(2)24-25(30)27-21-11-6-5-10-20(21)26-24/h3-6,8-12,15,22H,7,13-14,16H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone has a molecular weight of 427.51 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone is sourced from PubChem (CID 26705665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).