N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide

C24H25N3O3 — CID 55868840

IUPACN-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(C(=O)CN2CCOc3ccccc3C2)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C24H25N3O3/c1-17-14-21(18(2)27(17)25-24(29)19-8-4-3-5-9-19)22(28)16-26-12-13-30-23-11-7-6-10-20(23)15-26/h3-11,14H,12-13,15-16H2,1-2H3,(H,25,29)
InChIKeyHPSKNBFMBZHEDB-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.57
Rot. Bonds5

About N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide

N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide (PubChem CID 55868840) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
PubChem CID55868840
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC NameN-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(C(=O)CN2CCOc3ccccc3C2)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C24H25N3O3/c1-17-14-21(18(2)27(17)25-24(29)19-8-4-3-5-9-19)22(28)16-26-12-13-30-23-11-7-6-10-20(23)15-26/h3-11,14H,12-13,15-16H2,1-2H3,(H,25,29)
InChIKeyHPSKNBFMBZHEDB-UHFFFAOYSA-N
XLogP3.57
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The IUPAC name of N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide (CID 55868840) is N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide.
What is the SMILES notation for N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The canonical SMILES for N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide is Cc1cc(C(=O)CN2CCOc3ccccc3C2)c(C)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The InChIKey is HPSKNBFMBZHEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17-14-21(18(2)27(17)25-24(29)19-8-4-3-5-9-19)22(28)16-26-12-13-30-23-11-7-6-10-20(23)15-26/h3-11,14H,12-13,15-16H2,1-2H3,(H,25,29).
What are the key properties of N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide has a molecular weight of 403.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide is sourced from PubChem (CID 55868840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).