1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C22H21N5O5S — CID 6408510

IUPAC1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCOc1ccc([N+](=O)[O-])cc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O
InChIInChI=1S/C22H21N5O5S/c1-4-11-31-18-10-9-14(27(29)30)12-16(18)21-26(13(2)28)17-8-6-5-7-15(17)19-20(32-21)23-22(33-3)25-24-19/h5-10,12,21H,4,11H2,1-3H3/t21-/m1/s1
InChIKeyPTOFXQSSRVPHAB-OAQYLSRUSA-N
MW467.51 g/mol
LogP4.40
Rot. Bonds6

About 1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6408510) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6408510
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Name1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCOc1ccc([N+](=O)[O-])cc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O
InChIInChI=1S/C22H21N5O5S/c1-4-11-31-18-10-9-14(27(29)30)12-16(18)21-26(13(2)28)17-8-6-5-7-15(17)19-20(32-21)23-22(33-3)25-24-19/h5-10,12,21H,4,11H2,1-3H3/t21-/m1/s1
InChIKeyPTOFXQSSRVPHAB-OAQYLSRUSA-N
XLogP4.40
TPSA120.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

[2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate
CID 45037765
1-[3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6412785
[2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate
CID 22331300
1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 26366690
[2-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate
CID 6403684
1-[(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6403789
1-[(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6555224
1-[6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494480
1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6402028
1-[(6R)-6-(2-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407960
1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322610
1-[6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6418523

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6408510) is 1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCOc1ccc([N+](=O)[O-])cc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O.
What is the InChIKey of 1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is PTOFXQSSRVPHAB-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-4-11-31-18-10-9-14(27(29)30)12-16(18)21-26(13(2)28)17-8-6-5-7-15(17)19-20(32-21)23-22(33-3)25-24-19/h5-10,12,21H,4,11H2,1-3H3/t21-/m1/s1.
What are the key properties of 1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 467.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6408510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).