N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide

C18H16BrN3O3 — CID 18706425

IUPACN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C18H16BrN3O3/c19-13-8-12(16-14(9-13)21-17(24)18(25)22-16)10-20-15(23)7-6-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyPCARITKDGLENBQ-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.23
Rot. Bonds5

About N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide

N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide (PubChem CID 18706425) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide
PubChem CID18706425
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC NameN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C18H16BrN3O3/c19-13-8-12(16-14(9-13)21-17(24)18(25)22-16)10-20-15(23)7-6-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyPCARITKDGLENBQ-UHFFFAOYSA-N
XLogP2.23
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide?
The IUPAC name of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide (CID 18706425) is N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide?
The InChIKey is PCARITKDGLENBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c19-13-8-12(16-14(9-13)21-17(24)18(25)22-16)10-20-15(23)7-6-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide?
N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide has a molecular weight of 402.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 18706425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).