3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide

C25H24N4O3S — CID 45167513

IUPAC3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)c2ccccc2c1=O
InChIInChI=1S/C25H24N4O3S/c1-28-25(31)20-8-4-3-7-19(20)23(27-28)24(30)26-11-12-29-14-17-6-2-5-9-21(17)32-22(15-29)18-10-13-33-16-18/h2-10,13,16,22H,11-12,14-15H2,1H3,(H,26,30)
InChIKeyZLBKCRUOPJRPHQ-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.36
Rot. Bonds5

About 3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide

3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide (PubChem CID 45167513) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide
PubChem CID45167513
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)c2ccccc2c1=O
InChIInChI=1S/C25H24N4O3S/c1-28-25(31)20-8-4-3-7-19(20)23(27-28)24(30)26-11-12-29-14-17-6-2-5-9-21(17)32-22(15-29)18-10-13-33-16-18/h2-10,13,16,22H,11-12,14-15H2,1H3,(H,26,30)
InChIKeyZLBKCRUOPJRPHQ-UHFFFAOYSA-N
XLogP3.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide
CID 45218410
2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
CID 56856601
2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide
CID 26396613
2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 45166183
4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide
CID 42421062
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide
CID 45187666
N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 26345954
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide
CID 45166155
N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide
CID 26345173
2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide
CID 45192520
1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 118756457
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 17435653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide (CID 45167513) is 3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide is Cn1nc(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide?
The InChIKey is ZLBKCRUOPJRPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-28-25(31)20-8-4-3-7-19(20)23(27-28)24(30)26-11-12-29-14-17-6-2-5-9-21(17)32-22(15-29)18-10-13-33-16-18/h2-10,13,16,22H,11-12,14-15H2,1H3,(H,26,30).
What are the key properties of 3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide?
3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 45167513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).