methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate

C17H13BrFN3O3 — CID 169206978

IUPACmethyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)c(F)c2n(-c2ccc(N)cc2)c1=O
InChIInChI=1S/C17H13BrFN3O3/c1-25-17(24)12-14(21)10-6-7-11(18)13(19)15(10)22(16(12)23)9-4-2-8(20)3-5-9/h2-7H,20-21H2,1H3
InChIKeyNDHUGKAAVLTYCP-UHFFFAOYSA-N
MW406.21 g/mol
LogP2.84
Rot. Bonds2

About methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate

methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate (PubChem CID 169206978) has the molecular formula C17H13BrFN3O3 and a molecular weight of 406.21 g/mol. Its IUPAC name is methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate
PubChem CID169206978
Molecular FormulaC17H13BrFN3O3
Molecular Weight406.21 g/mol
Exact Mass405.01
IUPAC Namemethyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)c(F)c2n(-c2ccc(N)cc2)c1=O
InChIInChI=1S/C17H13BrFN3O3/c1-25-17(24)12-14(21)10-6-7-11(18)13(19)15(10)22(16(12)23)9-4-2-8(20)3-5-9/h2-7H,20-21H2,1H3
InChIKeyNDHUGKAAVLTYCP-UHFFFAOYSA-N
XLogP2.84
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate (CID 169206978) is methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(Br)c(F)c2n(-c2ccc(N)cc2)c1=O.
What is the InChIKey of methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate?
The InChIKey is NDHUGKAAVLTYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O3/c1-25-17(24)12-14(21)10-6-7-11(18)13(19)15(10)22(16(12)23)9-4-2-8(20)3-5-9/h2-7H,20-21H2,1H3.
What are the key properties of methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate?
methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate has a molecular weight of 406.21 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 169206978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).