N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide

C28H25Cl2FN2O5 — CID 58176450

IUPACN-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCCOC)C(=O)Cc2ccccc21
InChIInChI=1S/C28H25Cl2FN2O5/c1-3-37-24-14-17(29)13-21(30)25(24)26-19-7-5-4-6-16(19)12-22(34)27(32-26)33-28(35)20-15-18(31)8-9-23(20)38-11-10-36-2/h4-9,13-15,27H,3,10-12H2,1-2H3,(H,33,35)
InChIKeyAGRNPFSHOJREGF-UHFFFAOYSA-N
MW559.42 g/mol
LogP5.28
Rot. Bonds9

About N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide

N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide (PubChem CID 58176450) has the molecular formula C28H25Cl2FN2O5 and a molecular weight of 559.42 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide
PubChem CID58176450
Molecular FormulaC28H25Cl2FN2O5
Molecular Weight559.42 g/mol
Exact Mass558.11
IUPAC NameN-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCCOC)C(=O)Cc2ccccc21
InChIInChI=1S/C28H25Cl2FN2O5/c1-3-37-24-14-17(29)13-21(30)25(24)26-19-7-5-4-6-16(19)12-22(34)27(32-26)33-28(35)20-15-18(31)8-9-23(20)38-11-10-36-2/h4-9,13-15,27H,3,10-12H2,1-2H3,(H,33,35)
InChIKeyAGRNPFSHOJREGF-UHFFFAOYSA-N
XLogP5.28
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide
CID 58176426
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide
CID 50995043
5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide
CID 58176487
5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide
CID 58176423
5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 58176440
5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyridin-2-ylmethoxy)benzamide
CID 54755521
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide
CID 54755762
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide
CID 54755646
2-[2-(cyclopropylamino)-2-oxoethoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
CID 54755993
2-chloro-N-(2-ethoxyphenyl)-4-fluorobenzamide
CID 2591172
(3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide
CID 157322062
2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
CID 54755164

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide (CID 58176450) is N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCCOC)C(=O)Cc2ccccc21.
What is the InChIKey of N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide?
The InChIKey is AGRNPFSHOJREGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN2O5/c1-3-37-24-14-17(29)13-21(30)25(24)26-19-7-5-4-6-16(19)12-22(34)27(32-26)33-28(35)20-15-18(31)8-9-23(20)38-11-10-36-2/h4-9,13-15,27H,3,10-12H2,1-2H3,(H,33,35).
What are the key properties of N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide?
N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide has a molecular weight of 559.42 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 58176450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).