(3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane]

C19H24N4OS — CID 6407890

IUPAC(3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane]
SMILESCCCSc1nnc2c(n1)O[C@@]1(CCC[C@@H](C)C1)Nc1ccccc1-2
InChIInChI=1S/C19H24N4OS/c1-3-11-25-18-20-17-16(22-23-18)14-8-4-5-9-15(14)21-19(24-17)10-6-7-13(2)12-19/h4-5,8-9,13,21H,3,6-7,10-12H2,1-2H3/t13-,19-/m1/s1
InChIKeyLRFBDTDMGAHIHR-BFUOFWGJSA-N
MW356.50 g/mol
LogP4.75
Rot. Bonds3

About (3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane]

(3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane] (PubChem CID 6407890) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is (3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane].

Molecular Properties

Compound Name(3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane]
PubChem CID6407890
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name(3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane]
SMILESCCCSc1nnc2c(n1)O[C@@]1(CCC[C@@H](C)C1)Nc1ccccc1-2
InChIInChI=1S/C19H24N4OS/c1-3-11-25-18-20-17-16(22-23-18)14-8-4-5-9-15(14)21-19(24-17)10-6-7-13(2)12-19/h4-5,8-9,13,21H,3,6-7,10-12H2,1-2H3/t13-,19-/m1/s1
InChIKeyLRFBDTDMGAHIHR-BFUOFWGJSA-N
XLogP4.75
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane]?
The IUPAC name of (3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane] (CID 6407890) is (3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane].
What is the SMILES notation for (3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane]?
The canonical SMILES for (3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane] is CCCSc1nnc2c(n1)O[C@@]1(CCC[C@@H](C)C1)Nc1ccccc1-2.
What is the InChIKey of (3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane]?
The InChIKey is LRFBDTDMGAHIHR-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-3-11-25-18-20-17-16(22-23-18)14-8-4-5-9-15(14)21-19(24-17)10-6-7-13(2)12-19/h4-5,8-9,13,21H,3,6-7,10-12H2,1-2H3/t13-,19-/m1/s1.
What are the key properties of (3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane]?
(3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane] has a molecular weight of 356.50 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,6R)-3'-methyl-3-propylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclohexane] is sourced from PubChem (CID 6407890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).