methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate

C18H13BrN2O3 — CID 19592861

IUPACmethyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cccc3cc(Br)cnc23)c1
InChIInChI=1S/C18H13BrN2O3/c1-24-18(23)13-6-2-5-12(8-13)17(22)21-15-7-3-4-11-9-14(19)10-20-16(11)15/h2-10H,1H3,(H,21,22)
InChIKeyPODGVUIXSPTYFL-UHFFFAOYSA-N
MW385.22 g/mol
LogP4.04
Rot. Bonds3

About methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate

methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate (PubChem CID 19592861) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate
PubChem CID19592861
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC Namemethyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cccc3cc(Br)cnc23)c1
InChIInChI=1S/C18H13BrN2O3/c1-24-18(23)13-6-2-5-12(8-13)17(22)21-15-7-3-4-11-9-14(19)10-20-16(11)15/h2-10H,1H3,(H,21,22)
InChIKeyPODGVUIXSPTYFL-UHFFFAOYSA-N
XLogP4.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(3-bromoquinolin-8-yl)benzamide
CID 116784626
N-(3-bromoquinolin-8-yl)-5-iodothiophene-3-carboxamide
CID 116784653
N-(3-bromoquinolin-8-yl)-6-chloropyridine-3-carboxamide
CID 116783827
N-(3-bromoquinolin-8-yl)-2-hydroxybenzamide
CID 116784757
N-(3-bromoquinolin-8-yl)-3-hydroxypyridine-2-carboxamide
CID 116784767
N-(3-bromoquinolin-8-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 116784693
N-(3-bromoquinolin-8-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 116784789
methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate
CID 103267542
2-amino-N-(3-bromoquinolin-8-yl)-5-methoxypentanamide
CID 116784369
N-(3-bromoquinolin-8-yl)-2-methylcyclopropane-1-carboxamide
CID 116784759
3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide
CID 116784345
N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide
CID 116784582

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate?
The IUPAC name of methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate (CID 19592861) is methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2cccc3cc(Br)cnc23)c1.
What is the InChIKey of methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate?
The InChIKey is PODGVUIXSPTYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3/c1-24-18(23)13-6-2-5-12(8-13)17(22)21-15-7-3-4-11-9-14(19)10-20-16(11)15/h2-10H,1H3,(H,21,22).
What are the key properties of methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate?
methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate has a molecular weight of 385.22 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate is sourced from PubChem (CID 19592861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).