6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C25H20Cl2N4O3S — CID 45037621

IUPAC6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1cc(Cl)c(C2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)cc1OC
InChIInChI=1S/C25H20Cl2N4O3S/c1-32-20-11-17(18(27)12-21(20)33-2)23-28-19-6-4-3-5-16(19)22-24(34-23)29-25(31-30-22)35-13-14-7-9-15(26)10-8-14/h3-12,23,28H,13H2,1-2H3
InChIKeyZITCTDRRLRDGDM-UHFFFAOYSA-N
MW527.43 g/mol
LogP6.66
Rot. Bonds6

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

6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 45037621) has the molecular formula C25H20Cl2N4O3S and a molecular weight of 527.43 g/mol. Its IUPAC name is 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID45037621
Molecular FormulaC25H20Cl2N4O3S
Molecular Weight527.43 g/mol
Exact Mass526.06
IUPAC Name6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1cc(Cl)c(C2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)cc1OC
InChIInChI=1S/C25H20Cl2N4O3S/c1-32-20-11-17(18(27)12-21(20)33-2)23-28-19-6-4-3-5-16(19)22-24(34-23)29-25(31-30-22)35-13-14-7-9-15(26)10-8-14/h3-12,23,28H,13H2,1-2H3
InChIKeyZITCTDRRLRDGDM-UHFFFAOYSA-N
XLogP6.66
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 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) is 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is COc1cc(Cl)c(C2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)cc1OC.
What is the InChIKey of 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ZITCTDRRLRDGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3S/c1-32-20-11-17(18(27)12-21(20)33-2)23-28-19-6-4-3-5-16(19)22-24(34-23)29-25(31-30-22)35-13-14-7-9-15(26)10-8-14/h3-12,23,28H,13H2,1-2H3.
What are the key properties of 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 527.43 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 45037621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).