methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate

C18H15BrN2O3 — CID 121334124

IUPACmethyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)cc(NCc3ccccc3)c2cc1Br
InChIInChI=1S/C18H15BrN2O3/c1-24-18(23)12-8-16-13(7-14(12)19)15(9-17(22)21-16)20-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyRTQRPVVHKIKFFZ-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.69
Rot. Bonds4

About methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate

methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate (PubChem CID 121334124) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate
PubChem CID121334124
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Namemethyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)cc(NCc3ccccc3)c2cc1Br
InChIInChI=1S/C18H15BrN2O3/c1-24-18(23)12-8-16-13(7-14(12)19)15(9-17(22)21-16)20-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyRTQRPVVHKIKFFZ-UHFFFAOYSA-N
XLogP3.69
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate?
The IUPAC name of methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate (CID 121334124) is methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate?
The canonical SMILES for methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate is COC(=O)c1cc2[nH]c(=O)cc(NCc3ccccc3)c2cc1Br.
What is the InChIKey of methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate?
The InChIKey is RTQRPVVHKIKFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-24-18(23)12-8-16-13(7-14(12)19)15(9-17(22)21-16)20-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,20,21,22).
What are the key properties of methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate?
methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate has a molecular weight of 387.23 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate is sourced from PubChem (CID 121334124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).