1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C25H27ClN4O2S — CID 46322767

IUPAC1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2OC1c1cccc(Cl)c1
InChIInChI=1S/C25H27ClN4O2S/c1-6-20(31)30-22-16(5)10-15(4)11-19(22)21-23(27-25(29-28-21)33-13-14(2)3)32-24(30)17-8-7-9-18(26)12-17/h7-12,14,24H,6,13H2,1-5H3
InChIKeyRRWAUCGYDDDQAT-UHFFFAOYSA-N
MW483.04 g/mol
LogP6.39
Rot. Bonds5

About 1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 46322767) has the molecular formula C25H27ClN4O2S and a molecular weight of 483.04 g/mol. Its IUPAC name is 1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID46322767
Molecular FormulaC25H27ClN4O2S
Molecular Weight483.04 g/mol
Exact Mass482.15
IUPAC Name1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2OC1c1cccc(Cl)c1
InChIInChI=1S/C25H27ClN4O2S/c1-6-20(31)30-22-16(5)10-15(4)11-19(22)21-23(27-25(29-28-21)33-13-14(2)3)32-24(30)17-8-7-9-18(26)12-17/h7-12,14,24H,6,13H2,1-5H3
InChIKeyRRWAUCGYDDDQAT-UHFFFAOYSA-N
XLogP6.39
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.04
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 46322767) is 1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2OC1c1cccc(Cl)c1.
What is the InChIKey of 1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is RRWAUCGYDDDQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2S/c1-6-20(31)30-22-16(5)10-15(4)11-19(22)21-23(27-25(29-28-21)33-13-14(2)3)32-24(30)17-8-7-9-18(26)12-17/h7-12,14,24H,6,13H2,1-5H3.
What are the key properties of 1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 483.04 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 46322767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).