(6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C26H20N4OS — CID 6407694

IUPAC(6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@H](c1c3ccccc3cc3ccccc13)Nc1ccccc1-2
InChIInChI=1S/C26H20N4OS/c1-2-32-26-28-25-23(29-30-26)20-13-7-8-14-21(20)27-24(31-25)22-18-11-5-3-9-16(18)15-17-10-4-6-12-19(17)22/h3-15,24,27H,2H2,1H3/t24-/m1/s1
InChIKeyBPKKELWGFPWIKY-XMMPIXPASA-N
MW436.54 g/mol
LogP6.46
Rot. Bonds3

About (6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6407694) has the molecular formula C26H20N4OS and a molecular weight of 436.54 g/mol. Its IUPAC name is (6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6407694
Molecular FormulaC26H20N4OS
Molecular Weight436.54 g/mol
Exact Mass436.14
IUPAC Name(6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@H](c1c3ccccc3cc3ccccc13)Nc1ccccc1-2
InChIInChI=1S/C26H20N4OS/c1-2-32-26-28-25-23(29-30-26)20-13-7-8-14-21(20)27-24(31-25)22-18-11-5-3-9-16(18)15-17-10-4-6-12-19(17)22/h3-15,24,27H,2H2,1H3/t24-/m1/s1
InChIKeyBPKKELWGFPWIKY-XMMPIXPASA-N
XLogP6.46
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol
CID 6414725
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403848
(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403857
3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411848
1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol
CID 40738356
(6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408227
(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403854
3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415533
(6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6923842
6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037511
(6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7441850

Frequently Asked Questions

What is the IUPAC name of (6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6407694) is (6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)O[C@H](c1c3ccccc3cc3ccccc13)Nc1ccccc1-2.
What is the InChIKey of (6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is BPKKELWGFPWIKY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20N4OS/c1-2-32-26-28-25-23(29-30-26)20-13-7-8-14-21(20)27-24(31-25)22-18-11-5-3-9-16(18)15-17-10-4-6-12-19(17)22/h3-15,24,27H,2H2,1H3/t24-/m1/s1.
What are the key properties of (6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 436.54 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6407694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).