N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide

C21H23BrN2O3 — CID 55773981

IUPACN-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCCC3CCCCC32)c1)c1ccc(Br)o1
InChIInChI=1S/C21H23BrN2O3/c22-19-11-10-18(27-19)20(25)23-16-8-3-6-15(13-16)21(26)24-12-4-7-14-5-1-2-9-17(14)24/h3,6,8,10-11,13-14,17H,1-2,4-5,7,9,12H2,(H,23,25)
InChIKeyYDJYQUBFQUSCDU-UHFFFAOYSA-N
MW431.33 g/mol
LogP5.09
Rot. Bonds3

About N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide

N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide (PubChem CID 55773981) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide
PubChem CID55773981
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC NameN-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCCC3CCCCC32)c1)c1ccc(Br)o1
InChIInChI=1S/C21H23BrN2O3/c22-19-11-10-18(27-19)20(25)23-16-8-3-6-15(13-16)21(26)24-12-4-7-14-5-1-2-9-17(14)24/h3,6,8,10-11,13-14,17H,1-2,4-5,7,9,12H2,(H,23,25)
InChIKeyYDJYQUBFQUSCDU-UHFFFAOYSA-N
XLogP5.09
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide with MolForge

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Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
CID 102726484
5-bromo-N-[3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55775222
(2R)-N-[3-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 94637367
5-bromo-N-[3-(4-cyanopiperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 49061820
5-bromo-N-[3-(thiomorpholine-4-carbonyl)phenyl]furan-2-carboxamide
CID 55868816
N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide
CID 58707833
5-bromo-N-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 78888913
5-bromo-N-[3-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 55774560
5-bromo-N-[3-[(5-bromofuran-2-carbonyl)amino]phenyl]furan-2-carboxamide
CID 3460668
5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide
CID 24691295
N-[3-[4-(1-amino-1-oxopropan-2-yl)piperazine-1-carbonyl]phenyl]-5-bromofuran-2-carboxamide
CID 86955154
(2R)-2-cyclopentyl-N-[3-(morpholine-4-carbonyl)phenyl]pyrrolidine-1-carboxamide
CID 94653417

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide (CID 55773981) is N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide is O=C(Nc1cccc(C(=O)N2CCCC3CCCCC32)c1)c1ccc(Br)o1.
What is the InChIKey of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide?
The InChIKey is YDJYQUBFQUSCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c22-19-11-10-18(27-19)20(25)23-16-8-3-6-15(13-16)21(26)24-12-4-7-14-5-1-2-9-17(14)24/h3,6,8,10-11,13-14,17H,1-2,4-5,7,9,12H2,(H,23,25).
What are the key properties of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide?
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide has a molecular weight of 431.33 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 55773981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).