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

C26H25ClN4O2S — CID 26366148

IUPAC(6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3Cl)o1)Nc1ccccc1-2
InChIInChI=1S/C26H25ClN4O2S/c1-2-3-4-9-16-34-26-29-25-23(30-31-26)18-11-6-8-13-20(18)28-24(33-25)22-15-14-21(32-22)17-10-5-7-12-19(17)27/h5-8,10-15,24,28H,2-4,9,16H2,1H3/t24-/m1/s1
InChIKeyIXCVIXGJHGHIIU-XMMPIXPASA-N
MW493.03 g/mol
LogP7.63
Rot. Bonds8

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

(6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 26366148) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is (6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID26366148
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC Name(6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3Cl)o1)Nc1ccccc1-2
InChIInChI=1S/C26H25ClN4O2S/c1-2-3-4-9-16-34-26-29-25-23(30-31-26)18-11-6-8-13-20(18)28-24(33-25)22-15-14-21(32-22)17-10-5-7-12-19(17)27/h5-8,10-15,24,28H,2-4,9,16H2,1H3/t24-/m1/s1
InChIKeyIXCVIXGJHGHIIU-XMMPIXPASA-N
XLogP7.63
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410163
6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037500
(6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26367984
3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411347
(6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405814
(6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405815
(6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408360
(6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6567604
4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol
CID 45037682
N,N-diethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405984
N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405990
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (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) is (6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3Cl)o1)Nc1ccccc1-2.
What is the InChIKey of (6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is IXCVIXGJHGHIIU-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-2-3-4-9-16-34-26-29-25-23(30-31-26)18-11-6-8-13-20(18)28-24(33-25)22-15-14-21(32-22)17-10-5-7-12-19(17)27/h5-8,10-15,24,28H,2-4,9,16H2,1H3/t24-/m1/s1.
What are the key properties of (6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 493.03 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 26366148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).