benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate

C19H17BrN4O5 — CID 54509780

IUPACbenzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C19H17BrN4O5/c20-13-6-12(16-14(7-13)23-17(26)18(27)24-16)8-21-15(25)9-22-19(28)29-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,21,25)(H,22,28)(H,23,26)(H,24,27)
InChIKeyYIHCPHNYAZRALK-UHFFFAOYSA-N
MW461.27 g/mol
LogP1.52
Rot. Bonds6

About benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate

benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate (PubChem CID 54509780) has the molecular formula C19H17BrN4O5 and a molecular weight of 461.27 g/mol. Its IUPAC name is benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate
PubChem CID54509780
Molecular FormulaC19H17BrN4O5
Molecular Weight461.27 g/mol
Exact Mass460.04
IUPAC Namebenzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C19H17BrN4O5/c20-13-6-12(16-14(7-13)23-17(26)18(27)24-16)8-21-15(25)9-22-19(28)29-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,21,25)(H,22,28)(H,23,26)(H,24,27)
InChIKeyYIHCPHNYAZRALK-UHFFFAOYSA-N
XLogP1.52
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

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CID 101435256
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CID 154775336
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CID 110325114
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(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
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benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid
CID 167739160
benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate
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benzyl N-(2-oxopent-3-ynyl)carbamate
CID 90065521
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526570
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate (CID 54509780) is benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate?
The InChIKey is YIHCPHNYAZRALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O5/c20-13-6-12(16-14(7-13)23-17(26)18(27)24-16)8-21-15(25)9-22-19(28)29-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,21,25)(H,22,28)(H,23,26)(H,24,27).
What are the key properties of benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate?
benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate has a molecular weight of 461.27 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 54509780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).