1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C27H26N4O3S — CID 6402224

IUPAC1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCOc1ccc2ccccc2c1[C@@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(=O)CC
InChIInChI=1S/C27H26N4O3S/c1-4-22(32)31-20-14-10-9-13-19(20)24-25(28-27(30-29-24)35-6-3)34-26(31)23-18-12-8-7-11-17(18)15-16-21(23)33-5-2/h7-16,26H,4-6H2,1-3H3/t26-/m0/s1
InChIKeyQDAGGHWJFVHLEM-SANMLTNESA-N
MW486.60 g/mol
LogP6.04
Rot. Bonds6

About 1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6402224) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6402224
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCOc1ccc2ccccc2c1[C@@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(=O)CC
InChIInChI=1S/C27H26N4O3S/c1-4-22(32)31-20-14-10-9-13-19(20)24-25(28-27(30-29-24)35-6-3)34-26(31)23-18-12-8-7-11-17(18)15-16-21(23)33-5-2/h7-16,26H,4-6H2,1-3H3/t26-/m0/s1
InChIKeyQDAGGHWJFVHLEM-SANMLTNESA-N
XLogP6.04
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6402224) is 1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-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-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCOc1ccc2ccccc2c1[C@@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(=O)CC.
What is the InChIKey of 1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is QDAGGHWJFVHLEM-SANMLTNESA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-4-22(32)31-20-14-10-9-13-19(20)24-25(28-27(30-29-24)35-6-3)34-26(31)23-18-12-8-7-11-17(18)15-16-21(23)33-5-2/h7-16,26H,4-6H2,1-3H3/t26-/m0/s1.
What are the key properties of 1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 486.60 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6402224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).