(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

C19H21BrN4OS — CID 6403580

About (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

(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 (PubChem CID 6403580) has the molecular formula C19H21BrN4OS and a molecular weight of 433.38 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 6403580
• Molecular Formula: C19H21BrN4OS
• Molecular Weight: 433.38 g/mol
• Exact Mass: 432.06
• IUPAC Name: (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
• SMILES: CSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)C[C@@H]1C)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C19H21BrN4OS/c1-10-4-6-13(11(2)8-10)17-21-15-7-5-12(20)9-14(15)16-18(25-17)22-19(26-3)24-23-16/h4-5,7,9,11,13,17,21H,6,8H2,1-3H3/t11-,13+,17+/m0/s1
• InChIKey: JGMCBJMVRNZPQS-XTQGRXLLSA-N
• XLogP: 5.15
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.38
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)C[C@@H]1C)Nc1ccc(Br)cc1-2.

What is the InChIKey of (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?

The InChIKey is JGMCBJMVRNZPQS-XTQGRXLLSA-N. The full InChI is InChI=1S/C19H21BrN4OS/c1-10-4-6-13(11(2)8-10)17-21-15-7-5-12(20)9-14(15)16-18(25-17)22-19(26-3)24-23-16/h4-5,7,9,11,13,17,21H,6,8H2,1-3H3/t11-,13+,17+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 433.38 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 6403580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).