1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C30H23ClN4O3S — CID 6406782

IUPAC1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCOc1ccc2ccccc2c1[C@H]1Oc2nc(SCc3ccccc3Cl)nnc2-c2ccccc2N1C(C)=O
InChIInChI=1S/C30H23ClN4O3S/c1-18(36)35-24-14-8-6-12-22(24)27-28(32-30(34-33-27)39-17-20-10-4-7-13-23(20)31)38-29(35)26-21-11-5-3-9-19(21)15-16-25(26)37-2/h3-16,29H,17H2,1-2H3/t29-/m1/s1
InChIKeyIMCXXSDGTUZRHF-GDLZYMKVSA-N
MW555.06 g/mol
LogP7.09
Rot. Bonds5

About 1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406782) has the molecular formula C30H23ClN4O3S and a molecular weight of 555.06 g/mol. Its IUPAC name is 1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6406782
Molecular FormulaC30H23ClN4O3S
Molecular Weight555.06 g/mol
Exact Mass554.12
IUPAC Name1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCOc1ccc2ccccc2c1[C@H]1Oc2nc(SCc3ccccc3Cl)nnc2-c2ccccc2N1C(C)=O
InChIInChI=1S/C30H23ClN4O3S/c1-18(36)35-24-14-8-6-12-22(24)27-28(32-30(34-33-27)39-17-20-10-4-7-13-23(20)31)38-29(35)26-21-11-5-3-9-19(21)15-16-25(26)37-2/h3-16,29H,17H2,1-2H3/t29-/m1/s1
InChIKeyIMCXXSDGTUZRHF-GDLZYMKVSA-N
XLogP7.09
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406782) is 1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is COc1ccc2ccccc2c1[C@H]1Oc2nc(SCc3ccccc3Cl)nnc2-c2ccccc2N1C(C)=O.
What is the InChIKey of 1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is IMCXXSDGTUZRHF-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H23ClN4O3S/c1-18(36)35-24-14-8-6-12-22(24)27-28(32-30(34-33-27)39-17-20-10-4-7-13-23(20)31)38-29(35)26-21-11-5-3-9-19(21)15-16-25(26)37-2/h3-16,29H,17H2,1-2H3/t29-/m1/s1.
What are the key properties of 1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 555.06 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).