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

C27H32N4O2S — CID 92869020

IUPAC1-[(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
SMILESCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C27H32N4O2S/c1-15(2)14-34-27-28-25-23(29-30-27)22-13-17(5)12-18(6)24(22)31(19(7)32)26(33-25)21-10-8-20(9-11-21)16(3)4/h8-13,15-16,26H,14H2,1-7H3/t26-/m1/s1
InChIKeyYXRIWYXPHHQDSS-AREMUKBSSA-N
MW476.65 g/mol
LogP6.47
Rot. Bonds5

About 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

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 (PubChem CID 92869020) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID92869020
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name1-[(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
SMILESCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C27H32N4O2S/c1-15(2)14-34-27-28-25-23(29-30-27)22-13-17(5)12-18(6)24(22)31(19(7)32)26(33-25)21-10-8-20(9-11-21)16(3)4/h8-13,15-16,26H,14H2,1-7H3/t26-/m1/s1
InChIKeyYXRIWYXPHHQDSS-AREMUKBSSA-N
XLogP6.47
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[6-(furan-2-yl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322841
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-[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-[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is YXRIWYXPHHQDSS-AREMUKBSSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-15(2)14-34-27-28-25-23(29-30-27)22-13-17(5)12-18(6)24(22)31(19(7)32)26(33-25)21-10-8-20(9-11-21)16(3)4/h8-13,15-16,26H,14H2,1-7H3/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 476.65 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92869020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).