2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

C22H20F5N3O4 — CID 11386178

IUPAC2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCOC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20F5N3O4/c1-30-15-10-6-5-8-13(15)12-7-3-4-9-14(12)16(20(30)33)29-19(32)17(34-2)18(31)28-11-21(23,24)22(25,26)27/h3-10,16-17H,11H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyFZXBNCFOUKUARP-UHFFFAOYSA-N
MW485.41 g/mol
LogP2.82
Rot. Bonds6

About 2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 11386178) has the molecular formula C22H20F5N3O4 and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound Name2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID11386178
Molecular FormulaC22H20F5N3O4
Molecular Weight485.41 g/mol
Exact Mass485.14
IUPAC Name2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCOC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20F5N3O4/c1-30-15-10-6-5-8-13(15)12-7-3-4-9-14(12)16(20(30)33)29-19(32)17(34-2)18(31)28-11-21(23,24)22(25,26)27/h3-10,16-17H,11H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyFZXBNCFOUKUARP-UHFFFAOYSA-N
XLogP2.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 23661685
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate
CID 11431689
2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 24876784
2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 58972527
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide
CID 21072503
[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate
CID 11192832
2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 58972519
[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
CID 90908417
[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
CID 91409946
[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate
CID 11315421
(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129392013
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(cyclopropylmethyl)carbamate
CID 11774156

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of 2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 11386178) is 2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for 2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for 2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is COC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is FZXBNCFOUKUARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O4/c1-30-15-10-6-5-8-13(15)12-7-3-4-9-14(12)16(20(30)33)29-19(32)17(34-2)18(31)28-11-21(23,24)22(25,26)27/h3-10,16-17H,11H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 485.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 11386178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).