2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one

C33H26N4O4S — CID 45229112

IUPAC2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
SMILESCOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)Cn1nc(-c3ccccc3)c3ccccc3c1=O)C2
InChIInChI=1S/C33H26N4O4S/c1-40-27-18-22(32-34-26-13-7-8-14-28(26)42-32)17-23-19-36(15-16-41-31(23)27)29(38)20-37-33(39)25-12-6-5-11-24(25)30(35-37)21-9-3-2-4-10-21/h2-14,17-18H,15-16,19-20H2,1H3
InChIKeyIUYIVJSWYNMGRI-UHFFFAOYSA-N
MW574.66 g/mol
LogP5.77
Rot. Bonds5

About 2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one

2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one (PubChem CID 45229112) has the molecular formula C33H26N4O4S and a molecular weight of 574.66 g/mol. Its IUPAC name is 2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
PubChem CID45229112
Molecular FormulaC33H26N4O4S
Molecular Weight574.66 g/mol
Exact Mass574.17
IUPAC Name2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
SMILESCOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)Cn1nc(-c3ccccc3)c3ccccc3c1=O)C2
InChIInChI=1S/C33H26N4O4S/c1-40-27-18-22(32-34-26-13-7-8-14-28(26)42-32)17-23-19-36(15-16-41-31(23)27)29(38)20-37-33(39)25-12-6-5-11-24(25)30(35-37)21-9-3-2-4-10-21/h2-14,17-18H,15-16,19-20H2,1H3
InChIKeyIUYIVJSWYNMGRI-UHFFFAOYSA-N
XLogP5.77
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one with MolForge

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Related Compounds

1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 42361713
1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-3-ylethanone
CID 26329236
1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 45201710
2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 56715361
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one
CID 56743414
2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol
CID 118757703
(2R)-3-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 95190795
1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 42376220
2-(3,5-dimethylpyrazol-1-yl)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 42368486
2-(3,5-dimethylpyrazol-1-yl)-1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 42340247
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
CID 56738837
7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26398932

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one (CID 45229112) is 2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one is COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)Cn1nc(-c3ccccc3)c3ccccc3c1=O)C2.
What is the InChIKey of 2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
The InChIKey is IUYIVJSWYNMGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O4S/c1-40-27-18-22(32-34-26-13-7-8-14-28(26)42-32)17-23-19-36(15-16-41-31(23)27)29(38)20-37-33(39)25-12-6-5-11-24(25)30(35-37)21-9-3-2-4-10-21/h2-14,17-18H,15-16,19-20H2,1H3.
What are the key properties of 2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one has a molecular weight of 574.66 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 45229112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).