(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone

C22H22N4O3S — CID 2895444

IUPAC(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone
SMILESCCCCSc1nnc2c(n1)OC(C(=O)c1ccc(OC)cc1)Nc1ccccc1-2
InChIInChI=1S/C22H22N4O3S/c1-3-4-13-30-22-24-20-18(25-26-22)16-7-5-6-8-17(16)23-21(29-20)19(27)14-9-11-15(28-2)12-10-14/h5-12,21,23H,3-4,13H2,1-2H3
InChIKeyLZZVEUBSAZVGES-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.45
Rot. Bonds7

About (3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone

(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone (PubChem CID 2895444) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone
PubChem CID2895444
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone
SMILESCCCCSc1nnc2c(n1)OC(C(=O)c1ccc(OC)cc1)Nc1ccccc1-2
InChIInChI=1S/C22H22N4O3S/c1-3-4-13-30-22-24-20-18(25-26-22)16-7-5-6-8-17(16)23-21(29-20)19(27)14-9-11-15(28-2)12-10-14/h5-12,21,23H,3-4,13H2,1-2H3
InChIKeyLZZVEUBSAZVGES-UHFFFAOYSA-N
XLogP4.45
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone
CID 7027462
3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415037
(6R)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408390
3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6797318
(6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405930
4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
CID 6405894
4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
CID 98159295
2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate
CID 6406205
3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411347
6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2858589
6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410154
(6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408411

Frequently Asked Questions

What is the IUPAC name of (3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone (CID 2895444) is (3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone is CCCCSc1nnc2c(n1)OC(C(=O)c1ccc(OC)cc1)Nc1ccccc1-2.
What is the InChIKey of (3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone?
The InChIKey is LZZVEUBSAZVGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-3-4-13-30-22-24-20-18(25-26-22)16-7-5-6-8-17(16)23-21(29-20)19(27)14-9-11-15(28-2)12-10-14/h5-12,21,23H,3-4,13H2,1-2H3.
What are the key properties of (3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone?
(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone has a molecular weight of 422.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 2895444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).