N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide

C19H14BrN3O4 — CID 166428452

IUPACN-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(NC1CCc2cc(Br)ccc2NC1=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C19H14BrN3O4/c20-11-3-6-14-9(7-11)2-5-15(19(27)21-14)22-16(24)10-1-4-12-13(8-10)18(26)23-17(12)25/h1,3-4,6-8,15H,2,5H2,(H,21,27)(H,22,24)(H,23,25,26)
InChIKeyVWYBLJQIOARQDD-UHFFFAOYSA-N
MW428.24 g/mol
LogP2.02
Rot. Bonds2

About N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide

N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 166428452) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID166428452
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC NameN-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(NC1CCc2cc(Br)ccc2NC1=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C19H14BrN3O4/c20-11-3-6-14-9(7-11)2-5-15(19(27)21-14)22-16(24)10-1-4-12-13(8-10)18(26)23-17(12)25/h1,3-4,6-8,15H,2,5H2,(H,21,27)(H,22,24)(H,23,25,26)
InChIKeyVWYBLJQIOARQDD-UHFFFAOYSA-N
XLogP2.02
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118564389
5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444628
(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
tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 159877152
3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
CID 138047081
N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 118557394
(3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 163992923
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-fluoro-4-methoxybenzamide
CID 86832844
4-chloro-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide
CID 2363882
N-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methoxybenzamide
CID 81285163
N-cyclopentyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 39896851

Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide (CID 166428452) is N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide is O=C(NC1CCc2cc(Br)ccc2NC1=O)c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VWYBLJQIOARQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O4/c20-11-3-6-14-9(7-11)2-5-15(19(27)21-14)22-16(24)10-1-4-12-13(8-10)18(26)23-17(12)25/h1,3-4,6-8,15H,2,5H2,(H,21,27)(H,22,24)(H,23,25,26).
What are the key properties of N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide?
N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 428.24 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 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)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 166428452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).