7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide

C23H27BrN2O4 — CID 56850426

IUPAC7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2OCC(=O)OCCN1Cc1cccc(Br)c1
InChIInChI=1S/C23H27BrN2O4/c1-23(2,3)25-22(28)21-18-9-4-5-10-19(18)30-15-20(27)29-12-11-26(21)14-16-7-6-8-17(24)13-16/h4-10,13,21H,11-12,14-15H2,1-3H3,(H,25,28)
InChIKeyFXHOKTWNGAMGLB-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.84
Rot. Bonds3

About 7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide

7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide (PubChem CID 56850426) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide
PubChem CID56850426
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Name7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2OCC(=O)OCCN1Cc1cccc(Br)c1
InChIInChI=1S/C23H27BrN2O4/c1-23(2,3)25-22(28)21-18-9-4-5-10-19(18)30-15-20(27)29-12-11-26(21)14-16-7-6-8-17(24)13-16/h4-10,13,21H,11-12,14-15H2,1-3H3,(H,25,28)
InChIKeyFXHOKTWNGAMGLB-UHFFFAOYSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide?
The IUPAC name of 7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide (CID 56850426) is 7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide is CC(C)(C)NC(=O)C1c2ccccc2OCC(=O)OCCN1Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide?
The InChIKey is FXHOKTWNGAMGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-23(2,3)25-22(28)21-18-9-4-5-10-19(18)30-15-20(27)29-12-11-26(21)14-16-7-6-8-17(24)13-16/h4-10,13,21H,11-12,14-15H2,1-3H3,(H,25,28).
What are the key properties of 7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide?
7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide has a molecular weight of 475.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-N-tert-butyl-3-oxo-6,8-dihydro-5H-1,4,7-benzodioxazecine-8-carboxamide is sourced from PubChem (CID 56850426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).