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

C23H26N4O2S — CID 6406059

IUPAC(6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCOc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCC)nc2O1
InChIInChI=1S/C23H26N4O2S/c1-3-5-10-15-28-19-14-9-7-12-17(19)21-24-18-13-8-6-11-16(18)20-22(29-21)25-23(27-26-20)30-4-2/h6-9,11-14,21,24H,3-5,10,15H2,1-2H3/t21-/m1/s1
InChIKeyAFPMOVRXMZYZFO-OAQYLSRUSA-N
MW422.55 g/mol
LogP5.72
Rot. Bonds8

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

(6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6406059) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6406059
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCOc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCC)nc2O1
InChIInChI=1S/C23H26N4O2S/c1-3-5-10-15-28-19-14-9-7-12-17(19)21-24-18-13-8-6-11-16(18)20-22(29-21)25-23(27-26-20)30-4-2/h6-9,11-14,21,24H,3-5,10,15H2,1-2H3/t21-/m1/s1
InChIKeyAFPMOVRXMZYZFO-OAQYLSRUSA-N
XLogP5.72
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(6S)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406058
6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410154
(6R)-6-(2-butoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405872
2-[2-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6981665
10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414429
3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415533
(6R)-6-(2,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7514666
(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405971
(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141089
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
(6R)-3-butylsulfanyl-6-(2-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408282
(6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408398

Frequently Asked Questions

What is the IUPAC name of (6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6406059) is (6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCOc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCC)nc2O1.
What is the InChIKey of (6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is AFPMOVRXMZYZFO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-3-5-10-15-28-19-14-9-7-12-17(19)21-24-18-13-8-6-11-16(18)20-22(29-21)25-23(27-26-20)30-4-2/h6-9,11-14,21,24H,3-5,10,15H2,1-2H3/t21-/m1/s1.
What are the key properties of (6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 422.55 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6406059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).