1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C24H27N5O3S — CID 6402028

IUPAC1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCN(CC)c1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c(OC)c1
InChIInChI=1S/C24H27N5O3S/c1-6-28(7-2)16-12-13-18(20(14-16)31-4)23-29(15(3)30)19-11-9-8-10-17(19)21-22(32-23)25-24(33-5)27-26-21/h8-14,23H,6-7H2,1-5H3/t23-/m0/s1
InChIKeyBNDRURAPUJDDNM-QHCPKHFHSA-N
MW465.58 g/mol
LogP4.56
Rot. Bonds6

About 1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6402028) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6402028
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCN(CC)c1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c(OC)c1
InChIInChI=1S/C24H27N5O3S/c1-6-28(7-2)16-12-13-18(20(14-16)31-4)23-29(15(3)30)19-11-9-8-10-17(19)21-22(32-23)25-24(33-5)27-26-21/h8-14,23H,6-7H2,1-5H3/t23-/m0/s1
InChIKeyBNDRURAPUJDDNM-QHCPKHFHSA-N
XLogP4.56
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

1-[6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494480
1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868405
1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322610
[2-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate
CID 6403684
1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322564
1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322603
1-[(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6403789
1-[(6R)-3-ethylsulfanyl-6-(4-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401948
1-[6-(2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6412279
1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494504
1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406690
1-[(6R)-6-(2-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407960

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6402028) is 1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCN(CC)c1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c(OC)c1.
What is the InChIKey of 1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is BNDRURAPUJDDNM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-6-28(7-2)16-12-13-18(20(14-16)31-4)23-29(15(3)30)19-11-9-8-10-17(19)21-22(32-23)25-24(33-5)27-26-21/h8-14,23H,6-7H2,1-5H3/t23-/m0/s1.
What are the key properties of 1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 465.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6402028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).