N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide

C26H29N5O3S — CID 92868998

IUPACN-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H]2Oc3nc(SCC(C)C)nnc3-c3cc(C)cc(C)c3N2C(C)=O)cc1
InChIInChI=1S/C26H29N5O3S/c1-14(2)13-35-26-28-24-22(29-30-26)21-12-15(3)11-16(4)23(21)31(18(6)33)25(34-24)19-7-9-20(10-8-19)27-17(5)32/h7-12,14,25H,13H2,1-6H3,(H,27,32)/t25-/m1/s1
InChIKeyRKLDGFQUHKMZDD-RUZDIDTESA-N
MW491.62 g/mol
LogP5.31
Rot. Bonds5

About N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide

N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide (PubChem CID 92868998) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide
PubChem CID92868998
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H]2Oc3nc(SCC(C)C)nnc3-c3cc(C)cc(C)c3N2C(C)=O)cc1
InChIInChI=1S/C26H29N5O3S/c1-14(2)13-35-26-28-24-22(29-30-26)21-12-15(3)11-16(4)23(21)31(18(6)33)25(34-24)19-7-9-20(10-8-19)27-17(5)32/h7-12,14,25H,13H2,1-6H3,(H,27,32)/t25-/m1/s1
InChIKeyRKLDGFQUHKMZDD-RUZDIDTESA-N
XLogP5.31
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide with MolForge

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Related Compounds

1-[(6R)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869020
1-[(6R)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868992
1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869017
1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869006
N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide
CID 92868673
1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322816
1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322822
1-[(6S)-6-(2,5-difluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869015
1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868865
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
1-[6-(2,5-difluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322773
1-[(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868891

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide (CID 92868998) is N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide is CC(=O)Nc1ccc([C@H]2Oc3nc(SCC(C)C)nnc3-c3cc(C)cc(C)c3N2C(C)=O)cc1.
What is the InChIKey of N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide?
The InChIKey is RKLDGFQUHKMZDD-RUZDIDTESA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-14(2)13-35-26-28-24-22(29-30-26)21-12-15(3)11-16(4)23(21)31(18(6)33)25(34-24)19-7-9-20(10-8-19)27-17(5)32/h7-12,14,25H,13H2,1-6H3,(H,27,32)/t25-/m1/s1.
What are the key properties of N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide?
N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide has a molecular weight of 491.62 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide is sourced from PubChem (CID 92868998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).