(6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C25H26N4OS — CID 41222045

IUPAC(6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCC1=CC[C@H]([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)[C@@H](C)C1
InChIInChI=1S/C25H26N4OS/c1-16-12-13-19(17(2)14-16)23-26-21-11-7-6-10-20(21)22-24(30-23)27-25(29-28-22)31-15-18-8-4-3-5-9-18/h3-12,17,19,23,26H,13-15H2,1-2H3/t17-,19-,23+/m0/s1
InChIKeyMNRDRZYDKZQMKN-WCAVRKLYSA-N
MW430.58 g/mol
LogP5.95
Rot. Bonds4

About (6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 41222045) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is (6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID41222045
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name(6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCC1=CC[C@H]([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)[C@@H](C)C1
InChIInChI=1S/C25H26N4OS/c1-16-12-13-19(17(2)14-16)23-26-21-11-7-6-10-20(21)22-24(30-23)27-25(29-28-22)31-15-18-8-4-3-5-9-18/h3-12,17,19,23,26H,13-15H2,1-2H3/t17-,19-,23+/m0/s1
InChIKeyMNRDRZYDKZQMKN-WCAVRKLYSA-N
XLogP5.95
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 11839779
6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 58673960
(6R)-10-bromo-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403580
(6R)-10-bromo-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41123082
3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine
CID 59754471
(6S)-6-[(1S)-4-methylcyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407975
(6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401895
3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896123
(6S)-6-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401364
3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410276
(6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401365
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402051

Frequently Asked Questions

What is the IUPAC name of (6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 41222045) is (6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CC1=CC[C@H]([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)[C@@H](C)C1.
What is the InChIKey of (6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is MNRDRZYDKZQMKN-WCAVRKLYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-16-12-13-19(17(2)14-16)23-26-21-11-7-6-10-20(21)22-24(30-23)27-25(29-28-22)31-15-18-8-4-3-5-9-18/h3-12,17,19,23,26H,13-15H2,1-2H3/t17-,19-,23+/m0/s1.
What are the key properties of (6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 430.58 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 41222045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).