2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

C20H16F5N3O3 — CID 175736513

IUPAC2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESNC(=O)C(C(=O)NCC(F)(F)C(F)(F)F)[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C20H16F5N3O3/c21-19(22,20(23,24)25)9-27-17(30)15(16(26)29)14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)28-18(14)31/h1-8,14-15H,9H2,(H2,26,29)(H,27,30)(H,28,31)/t14-,15?/m1/s1
InChIKeyDONCDCGHEUEUGD-GICMACPYSA-N
MW441.36 g/mol
LogP2.80
Rot. Bonds5

About 2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 175736513) has the molecular formula C20H16F5N3O3 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound Name2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID175736513
Molecular FormulaC20H16F5N3O3
Molecular Weight441.36 g/mol
Exact Mass441.11
IUPAC Name2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESNC(=O)C(C(=O)NCC(F)(F)C(F)(F)F)[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C20H16F5N3O3/c21-19(22,20(23,24)25)9-27-17(30)15(16(26)29)14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)28-18(14)31/h1-8,14-15H,9H2,(H2,26,29)(H,27,30)(H,28,31)/t14-,15?/m1/s1
InChIKeyDONCDCGHEUEUGD-GICMACPYSA-N
XLogP2.80
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N-(2,2,2-trifluoroethyl)propanediamide
CID 70996826
N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide
CID 90080052
N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 123282466
(2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide
CID 87597616
diethyl 2-(2-oxo-1,3-dihydroindol-3-yl)propanedioate
CID 11460508
(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
N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide
CID 76600904
N-benzyl-2-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)acetamide
CID 177414961
2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]propanamide
CID 58595310
(2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide
CID 91119501
2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 11386178
(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 86343132

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of 2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 175736513) is 2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for 2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for 2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is NC(=O)C(C(=O)NCC(F)(F)C(F)(F)F)[C@@H]1C(=O)Nc2ccccc2-c2ccccc21.
What is the InChIKey of 2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is DONCDCGHEUEUGD-GICMACPYSA-N. The full InChI is InChI=1S/C20H16F5N3O3/c21-19(22,20(23,24)25)9-27-17(30)15(16(26)29)14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)28-18(14)31/h1-8,14-15H,9H2,(H2,26,29)(H,27,30)(H,28,31)/t14-,15?/m1/s1.
What are the key properties of 2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 441.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 175736513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).