(6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C24H17ClN4O3S — CID 6408690

IUPAC(6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESClc1cc2c(cc1[C@H]1Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O1)OCO2
InChIInChI=1S/C24H17ClN4O3S/c25-17-11-20-19(30-13-31-20)10-16(17)22-26-18-9-5-4-8-15(18)21-23(32-22)27-24(29-28-21)33-12-14-6-2-1-3-7-14/h1-11,22,26H,12-13H2/t22-/m0/s1
InChIKeyCFWGSTCAICMBKZ-QFIPXVFZSA-N
MW476.95 g/mol
LogP5.72
Rot. Bonds4

About (6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408690) has the molecular formula C24H17ClN4O3S and a molecular weight of 476.95 g/mol. Its IUPAC name is (6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6408690
Molecular FormulaC24H17ClN4O3S
Molecular Weight476.95 g/mol
Exact Mass476.07
IUPAC Name(6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESClc1cc2c(cc1[C@H]1Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O1)OCO2
InChIInChI=1S/C24H17ClN4O3S/c25-17-11-20-19(30-13-31-20)10-16(17)22-26-18-9-5-4-8-15(18)21-23(32-22)27-24(29-28-21)33-12-14-6-2-1-3-7-14/h1-11,22,26H,12-13H2/t22-/m0/s1
InChIKeyCFWGSTCAICMBKZ-QFIPXVFZSA-N
XLogP5.72
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.95
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

(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
(6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407824
(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366267
6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037621
4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6406510
3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 22331298
(6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401895
4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7802831
3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410225
3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2906979
(6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408500
(6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 40736633

Frequently Asked Questions

What is the IUPAC name of (6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408690) is (6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Clc1cc2c(cc1[C@H]1Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O1)OCO2.
What is the InChIKey of (6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is CFWGSTCAICMBKZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H17ClN4O3S/c25-17-11-20-19(30-13-31-20)10-16(17)22-26-18-9-5-4-8-15(18)21-23(32-22)27-24(29-28-21)33-12-14-6-2-1-3-7-14/h1-11,22,26H,12-13H2/t22-/m0/s1.
What are the key properties of (6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 476.95 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).