1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C22H25N5O2S — CID 3239804

IUPAC1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H25N5O2S/c1-4-5-8-14-30-22-23-20-19(24-25-22)16-10-6-7-11-17(16)27(15(2)28)21(29-20)18-12-9-13-26(18)3/h6-7,9-13,21H,4-5,8,14H2,1-3H3
InChIKeyDCFLNZQOTRZYAX-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.60
Rot. Bonds6

About 1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 3239804) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID3239804
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H25N5O2S/c1-4-5-8-14-30-22-23-20-19(24-25-22)16-10-6-7-11-17(16)27(15(2)28)21(29-20)18-12-9-13-26(18)3/h6-7,9-13,21H,4-5,8,14H2,1-3H3
InChIKeyDCFLNZQOTRZYAX-UHFFFAOYSA-N
XLogP4.60
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 3239804) is 1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is DCFLNZQOTRZYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-4-5-8-14-30-22-23-20-19(24-25-22)16-10-6-7-11-17(16)27(15(2)28)21(29-20)18-12-9-13-26(18)3/h6-7,9-13,21H,4-5,8,14H2,1-3H3.
What are the key properties of 1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 423.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methylpyrrol-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 3239804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).