2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide

C23H28N4O4 — CID 46911637

IUPAC2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
SMILESCOc1ccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-30-19-6-3-17(4-7-19)14-26-9-2-10-27(12-11-26)15-22(28)24-18-5-8-20-21(13-18)31-16-23(29)25-20/h3-8,13H,2,9-12,14-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyBUTWWXNHFLXIMN-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.17
Rot. Bonds6

About 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide

2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide (PubChem CID 46911637) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
PubChem CID46911637
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
SMILESCOc1ccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-30-19-6-3-17(4-7-19)14-26-9-2-10-27(12-11-26)15-22(28)24-18-5-8-20-21(13-18)31-16-23(29)25-20/h3-8,13H,2,9-12,14-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyBUTWWXNHFLXIMN-UHFFFAOYSA-N
XLogP2.17
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 42643726
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
N-(3,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130053
7-[(4-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24886438
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130137
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide
CID 40887031
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
3-(4-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133441
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 42930384
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 4851320

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide (CID 46911637) is 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide is COc1ccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The InChIKey is BUTWWXNHFLXIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-30-19-6-3-17(4-7-19)14-26-9-2-10-27(12-11-26)15-22(28)24-18-5-8-20-21(13-18)31-16-23(29)25-20/h3-8,13H,2,9-12,14-16H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide has a molecular weight of 424.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide is sourced from PubChem (CID 46911637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).