N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide

C23H22BrN3O3 — CID 166413247

IUPACN-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC=CC(=O)N1CCCc2cc(C(=O)NC3CCc4cc(Br)ccc4NC3=O)ccc21
InChIInChI=1S/C23H22BrN3O3/c1-2-21(28)27-11-3-4-15-12-16(6-10-20(15)27)22(29)26-19-8-5-14-13-17(24)7-9-18(14)25-23(19)30/h2,6-7,9-10,12-13,19H,1,3-5,8,11H2,(H,25,30)(H,26,29)
InChIKeyGTJPJVSHZLPFGP-UHFFFAOYSA-N
MW468.35 g/mol
LogP3.60
Rot. Bonds3

About N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide

N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 166413247) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID166413247
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC NameN-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC=CC(=O)N1CCCc2cc(C(=O)NC3CCc4cc(Br)ccc4NC3=O)ccc21
InChIInChI=1S/C23H22BrN3O3/c1-2-21(28)27-11-3-4-15-12-16(6-10-20(15)27)22(29)26-19-8-5-14-13-17(24)7-9-18(14)25-23(19)30/h2,6-7,9-10,12-13,19H,1,3-5,8,11H2,(H,25,30)(H,26,29)
InChIKeyGTJPJVSHZLPFGP-UHFFFAOYSA-N
XLogP3.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide
CID 166428452
N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413254
N'-(1-methyl-6-oxopyridine-3-carbonyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbohydrazide
CID 166413315
1-phenyl-3-[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]urea
CID 166413301
N-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413366
(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
CID 90892128
N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413269
N-(2,4-difluoro-5-hydroxyphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413158
1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413228
1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413208
5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444628
5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118564389

Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 166413247) is N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide is C=CC(=O)N1CCCc2cc(C(=O)NC3CCc4cc(Br)ccc4NC3=O)ccc21.
What is the InChIKey of N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is GTJPJVSHZLPFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-2-21(28)27-11-3-4-15-12-16(6-10-20(15)27)22(29)26-19-8-5-14-13-17(24)7-9-18(14)25-23(19)30/h2,6-7,9-10,12-13,19H,1,3-5,8,11H2,(H,25,30)(H,26,29).
What are the key properties of N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 468.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 166413247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).