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

C21H15ClN4O2S — CID 6402880

IUPAC(6S)-6-[5-(4-chlorophenyl)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)cc3)o1)Nc1ccccc1-2
InChIInChI=1S/C21H15ClN4O2S/c1-29-21-24-20-18(25-26-21)14-4-2-3-5-15(14)23-19(28-20)17-11-10-16(27-17)12-6-8-13(22)9-7-12/h2-11,19,23H,1H3/t19-/m0/s1
InChIKeyPOQDMILISXOHOB-IBGZPJMESA-N
MW422.90 g/mol
LogP5.68
Rot. Bonds3

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

(6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6402880) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6402880
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC Name(6S)-6-[5-(4-chlorophenyl)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)cc3)o1)Nc1ccccc1-2
InChIInChI=1S/C21H15ClN4O2S/c1-29-21-24-20-18(25-26-21)14-4-2-3-5-15(14)23-19(28-20)17-11-10-16(27-17)12-6-8-13(22)9-7-12/h2-11,19,23H,1H3/t19-/m0/s1
InChIKeyPOQDMILISXOHOB-IBGZPJMESA-N
XLogP5.68
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-6-[5-(4-chlorophenyl)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-(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-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408165
(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
6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2848726
(6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401369
(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
10-bromo-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414763
6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410163
(6R)-6-(2-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401210
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196
(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-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-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (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) is (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-[5-(4-chlorophenyl)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)cc3)o1)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is POQDMILISXOHOB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c1-29-21-24-20-18(25-26-21)14-4-2-3-5-15(14)23-19(28-20)17-11-10-16(27-17)12-6-8-13(22)9-7-12/h2-11,19,23H,1H3/t19-/m0/s1.
What are the key properties of (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 422.90 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6402880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).