1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C23H23BrN4O4S — CID 6402166

IUPAC1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCOc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc(Br)c1OC
InChIInChI=1S/C23H23BrN4O4S/c1-5-18(29)28-16-10-8-7-9-14(16)19-21(25-23(33-4)27-26-19)32-22(28)13-11-15(24)20(30-3)17(12-13)31-6-2/h7-12,22H,5-6H2,1-4H3/t22-/m0/s1
InChIKeyMYRPSSBBDKYWQP-QFIPXVFZSA-N
MW531.43 g/mol
LogP5.26
Rot. Bonds6

About 1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6402166) has the molecular formula C23H23BrN4O4S and a molecular weight of 531.43 g/mol. Its IUPAC name is 1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6402166
Molecular FormulaC23H23BrN4O4S
Molecular Weight531.43 g/mol
Exact Mass530.06
IUPAC Name1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCOc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc(Br)c1OC
InChIInChI=1S/C23H23BrN4O4S/c1-5-18(29)28-16-10-8-7-9-14(16)19-21(25-23(33-4)27-26-19)32-22(28)13-11-15(24)20(30-3)17(12-13)31-6-2/h7-12,22H,5-6H2,1-4H3/t22-/m0/s1
InChIKeyMYRPSSBBDKYWQP-QFIPXVFZSA-N
XLogP5.26
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6402166) is 1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCOc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc(Br)c1OC.
What is the InChIKey of 1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is MYRPSSBBDKYWQP-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23BrN4O4S/c1-5-18(29)28-16-10-8-7-9-14(16)19-21(25-23(33-4)27-26-19)32-22(28)13-11-15(24)20(30-3)17(12-13)31-6-2/h7-12,22H,5-6H2,1-4H3/t22-/m0/s1.
What are the key properties of 1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 531.43 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6402166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).