2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide

C28H27BrN4O4 — CID 158012684

IUPAC2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(Br)CO)C2=O)c1
InChIInChI=1S/C28H27BrN4O4/c1-2-18-8-7-9-19(14-18)31-26(36)15-23-28(37)33(16-25(35)21(29)17-34)24-12-4-3-10-20(24)27(32-23)22-11-5-6-13-30-22/h3-14,21,23,34H,2,15-17H2,1H3,(H,31,36)
InChIKeyXXJICFRBFMJAHX-UHFFFAOYSA-N
MW563.45 g/mol
LogP3.55
Rot. Bonds9

About 2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide

2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide (PubChem CID 158012684) has the molecular formula C28H27BrN4O4 and a molecular weight of 563.45 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide
PubChem CID158012684
Molecular FormulaC28H27BrN4O4
Molecular Weight563.45 g/mol
Exact Mass562.12
IUPAC Name2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(Br)CO)C2=O)c1
InChIInChI=1S/C28H27BrN4O4/c1-2-18-8-7-9-19(14-18)31-26(36)15-23-28(37)33(16-25(35)21(29)17-34)24-12-4-3-10-20(24)27(32-23)22-11-5-6-13-30-22/h3-14,21,23,34H,2,15-17H2,1H3,(H,31,36)
InChIKeyXXJICFRBFMJAHX-UHFFFAOYSA-N
XLogP3.55
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 157462596
N-(3-ethylphenyl)-2-[(3S)-1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 157462590
1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
CID 126587340
1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane
CID 157434106
N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
CID 122174985
(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984135
1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
CID 118907101
1-[(3R)-1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
CID 135274781
1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
CID 118907141
(2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 23554371
N-(3-ethylphenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695322
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
CID 10075297

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide (CID 158012684) is 2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)CC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(Br)CO)C2=O)c1.
What is the InChIKey of 2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide?
The InChIKey is XXJICFRBFMJAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O4/c1-2-18-8-7-9-19(14-18)31-26(36)15-23-28(37)33(16-25(35)21(29)17-34)24-12-4-3-10-20(24)27(32-23)22-11-5-6-13-30-22/h3-14,21,23,34H,2,15-17H2,1H3,(H,31,36).
What are the key properties of 2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide?
2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide has a molecular weight of 563.45 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-hydroxy-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-N-(3-ethylphenyl)acetamide is sourced from PubChem (CID 158012684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).