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

C18H20N4OS — CID 6401365

IUPAC(6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@@H]([C@H]1CC=C(C)CC1)Nc1ccccc1-2
InChIInChI=1S/C18H20N4OS/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15-17(23-16)20-18(24-2)22-21-15/h3-7,12,16,19H,8-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyKDHXGZJLEYCMTG-LRDDRELGSA-N
MW340.45 g/mol
LogP4.14
Rot. Bonds2

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

(6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6401365) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is (6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6401365
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name(6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@@H]([C@H]1CC=C(C)CC1)Nc1ccccc1-2
InChIInChI=1S/C18H20N4OS/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15-17(23-16)20-18(24-2)22-21-15/h3-7,12,16,19H,8-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyKDHXGZJLEYCMTG-LRDDRELGSA-N
XLogP4.14
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(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
6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 58673957
(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
(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
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196
(6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401859
(6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401369
6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2848726
(6R)-6-(2-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401210
(6R)-6-(2-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403304

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (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) is (6S)-6-[(1R)-4-methylcyclohex-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 (6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-[(1R)-4-methylcyclohex-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)CC1)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is KDHXGZJLEYCMTG-LRDDRELGSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15-17(23-16)20-18(24-2)22-21-15/h3-7,12,16,19H,8-10H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of (6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 340.45 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6401365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).