1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid

C23H24N4O4 — CID 135309023

IUPAC1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid
SMILESCN1C(=O)C(NCCc2cn(Cc3ccccc3)nc2C(=O)O)COc2ccccc21
InChIInChI=1S/C23H24N4O4/c1-26-19-9-5-6-10-20(19)31-15-18(22(26)28)24-12-11-17-14-27(25-21(17)23(29)30)13-16-7-3-2-4-8-16/h2-10,14,18,24H,11-13,15H2,1H3,(H,29,30)
InChIKeySYINVQXBKIWKDZ-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.19
Rot. Bonds7

About 1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid

1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid (PubChem CID 135309023) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid
PubChem CID135309023
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid
SMILESCN1C(=O)C(NCCc2cn(Cc3ccccc3)nc2C(=O)O)COc2ccccc21
InChIInChI=1S/C23H24N4O4/c1-26-19-9-5-6-10-20(19)31-15-18(22(26)28)24-12-11-17-14-27(25-21(17)23(29)30)13-16-7-3-2-4-8-16/h2-10,14,18,24H,11-13,15H2,1H3,(H,29,30)
InChIKeySYINVQXBKIWKDZ-UHFFFAOYSA-N
XLogP2.19
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate
CID 135308862
1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid
CID 175299135
methyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate
CID 135308963
N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
CID 155164365
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 118557524
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
CID 139444655
3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclobutane-1-carboxamide
CID 130299307
1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
CID 118557228
ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate
CID 135309083
1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 155678119

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid (CID 135309023) is 1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid is CN1C(=O)C(NCCc2cn(Cc3ccccc3)nc2C(=O)O)COc2ccccc21.
What is the InChIKey of 1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid?
The InChIKey is SYINVQXBKIWKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-26-19-9-5-6-10-20(19)31-15-18(22(26)28)24-12-11-17-14-27(25-21(17)23(29)30)13-16-7-3-2-4-8-16/h2-10,14,18,24H,11-13,15H2,1H3,(H,29,30).
What are the key properties of 1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid?
1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135309023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).