1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C26H31N5O2S — CID 92868403

IUPAC1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H31N5O2S/c1-5-8-17-34-26-27-24-23(28-29-26)21-11-9-10-12-22(21)31(18(4)32)25(33-24)19-13-15-20(16-14-19)30(6-2)7-3/h9-16,25H,5-8,17H2,1-4H3/t25-/m0/s1
InChIKeyWWRUQKCPNKEFLQ-VWLOTQADSA-N
MW477.63 g/mol
LogP5.72
Rot. Bonds8

About 1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92868403) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92868403
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H31N5O2S/c1-5-8-17-34-26-27-24-23(28-29-26)21-11-9-10-12-22(21)31(18(4)32)25(33-24)19-13-15-20(16-14-19)30(6-2)7-3/h9-16,25H,5-8,17H2,1-4H3/t25-/m0/s1
InChIKeyWWRUQKCPNKEFLQ-VWLOTQADSA-N
XLogP5.72
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92868403) is 1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is WWRUQKCPNKEFLQ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-5-8-17-34-26-27-24-23(28-29-26)21-11-9-10-12-22(21)31(18(4)32)25(33-24)19-13-15-20(16-14-19)30(6-2)7-3/h9-16,25H,5-8,17H2,1-4H3/t25-/m0/s1.
What are the key properties of 1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 477.63 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92868403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).