N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide

C26H24N2O6 — CID 93121507

IUPACN-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccccc1CN1Cc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2O[C@@H](C)C1=O
InChIInChI=1S/C26H24N2O6/c1-16-26(30)28(13-18-5-3-4-6-21(18)31-2)14-19-11-20(8-10-22(19)34-16)27-25(29)17-7-9-23-24(12-17)33-15-32-23/h3-12,16H,13-15H2,1-2H3,(H,27,29)/t16-/m0/s1
InChIKeyDTJRHAHCDRNANB-INIZCTEOSA-N
MW460.49 g/mol
LogP3.99
Rot. Bonds5

About N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93121507) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID93121507
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC NameN-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccccc1CN1Cc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2O[C@@H](C)C1=O
InChIInChI=1S/C26H24N2O6/c1-16-26(30)28(13-18-5-3-4-6-21(18)31-2)14-19-11-20(8-10-22(19)34-16)27-25(29)17-7-9-23-24(12-17)33-15-32-23/h3-12,16H,13-15H2,1-2H3,(H,27,29)/t16-/m0/s1
InChIKeyDTJRHAHCDRNANB-INIZCTEOSA-N
XLogP3.99
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801646
2-methoxy-N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121503
1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 93121870
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124237
1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42801795
N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121305
4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124525
2-(3-methoxyphenyl)-N-[(2R)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121524
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
CID 93124524
3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121318
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 93124500
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93124508

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide (CID 93121507) is N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide is COc1ccccc1CN1Cc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2O[C@@H](C)C1=O.
What is the InChIKey of N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DTJRHAHCDRNANB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-16-26(30)28(13-18-5-3-4-6-21(18)31-2)14-19-11-20(8-10-22(19)34-16)27-25(29)17-7-9-23-24(12-17)33-15-32-23/h3-12,16H,13-15H2,1-2H3,(H,27,29)/t16-/m0/s1.
What are the key properties of N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 460.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93121507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).