1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C24H19N5O5S — CID 6402089

IUPAC1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C24H19N5O5S/c1-3-20(30)28-17-10-5-4-9-16(17)21-22(25-24(35-2)27-26-21)34-23(28)19-12-11-18(33-19)14-7-6-8-15(13-14)29(31)32/h4-13,23H,3H2,1-2H3/t23-/m1/s1
InChIKeyQFOZOBFNFWFFNB-HSZRJFAPSA-N
MW489.51 g/mol
LogP5.26
Rot. Bonds5

About 1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6402089) has the molecular formula C24H19N5O5S and a molecular weight of 489.51 g/mol. Its IUPAC name is 1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6402089
Molecular FormulaC24H19N5O5S
Molecular Weight489.51 g/mol
Exact Mass489.11
IUPAC Name1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C24H19N5O5S/c1-3-20(30)28-17-10-5-4-9-16(17)21-22(25-24(35-2)27-26-21)34-23(28)19-12-11-18(33-19)14-7-6-8-15(13-14)29(31)32/h4-13,23H,3H2,1-2H3/t23-/m1/s1
InChIKeyQFOZOBFNFWFFNB-HSZRJFAPSA-N
XLogP5.26
TPSA124.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 55.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6402089) is 1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is QFOZOBFNFWFFNB-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H19N5O5S/c1-3-20(30)28-17-10-5-4-9-16(17)21-22(25-24(35-2)27-26-21)34-23(28)19-12-11-18(33-19)14-7-6-8-15(13-14)29(31)32/h4-13,23H,3H2,1-2H3/t23-/m1/s1.
What are the key properties of 1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6R)-3-methylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 489.51 g/mol, XLogP of 5.26, 5 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-(3-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6402089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).