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

C21H14Cl2N4O2S — CID 6408165

IUPAC(6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3Cl)o1)Nc1ccccc1-2
InChIInChI=1S/C21H14Cl2N4O2S/c1-30-21-25-20-18(26-27-21)13-4-2-3-5-15(13)24-19(29-20)17-9-8-16(28-17)12-7-6-11(22)10-14(12)23/h2-10,19,24H,1H3/t19-/m1/s1
InChIKeyMMHGMBXFPMTMAW-LJQANCHMSA-N
MW457.34 g/mol
LogP6.33
Rot. Bonds3

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

(6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408165) has the molecular formula C21H14Cl2N4O2S and a molecular weight of 457.34 g/mol. Its IUPAC name is (6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6408165
Molecular FormulaC21H14Cl2N4O2S
Molecular Weight457.34 g/mol
Exact Mass456.02
IUPAC Name(6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3Cl)o1)Nc1ccccc1-2
InChIInChI=1S/C21H14Cl2N4O2S/c1-30-21-25-20-18(26-27-21)13-4-2-3-5-15(13)24-19(29-20)17-9-8-16(28-17)12-7-6-11(22)10-14(12)23/h2-10,19,24H,1H3/t19-/m1/s1
InChIKeyMMHGMBXFPMTMAW-LJQANCHMSA-N
XLogP6.33
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-6-[5-(2,4-dichlorophenyl)furan-2-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-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402880
(6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402386
(6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401369
(6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366148
(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401869
(6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366314
(6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7026889
(6R)-6-(2-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401210
(6S)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403901
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196
(6R)-6-(2-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403304
(6S)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403547

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408165) is (6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3Cl)o1)Nc1ccccc1-2.
What is the InChIKey of (6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is MMHGMBXFPMTMAW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H14Cl2N4O2S/c1-30-21-25-20-18(26-27-21)13-4-2-3-5-15(13)24-19(29-20)17-9-8-16(28-17)12-7-6-11(22)10-14(12)23/h2-10,19,24H,1H3/t19-/m1/s1.
What are the key properties of (6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 457.34 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).