N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide

C23H25F2N3O4 — CID 76600904

IUPACN-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide
SMILESCCCC(O)(C(=O)NCC(C)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C23H25F2N3O4/c1-3-12-23(32,20(30)26-13-22(2,24)25)21(31)28-18-16-10-5-4-8-14(16)15-9-6-7-11-17(15)27-19(18)29/h4-11,18,32H,3,12-13H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyHUDHPZRLGYXUPX-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.77
Rot. Bonds7

About N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide

N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide (PubChem CID 76600904) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide.

Molecular Properties

Compound NameN-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide
PubChem CID76600904
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC NameN-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide
SMILESCCCC(O)(C(=O)NCC(C)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C23H25F2N3O4/c1-3-12-23(32,20(30)26-13-22(2,24)25)21(31)28-18-16-10-5-4-8-14(16)15-9-6-7-11-17(15)27-19(18)29/h4-11,18,32H,3,12-13H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyHUDHPZRLGYXUPX-UHFFFAOYSA-N
XLogP2.77
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]propanamide
CID 58595310
N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N-(2,2,2-trifluoroethyl)propanediamide
CID 70996826
7-(tert-butylamino)-5,7-dihydrobenzo[d][1]benzazepin-6-one
CID 71049033
N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide
CID 90080052
(2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide
CID 91119501
(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
N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 123282466
(2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 90087002
2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 175736513
(2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide
CID 10114458
N-(1,3-dioxo-4H-isoquinolin-4-yl)acetamide
CID 19841377
2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 87667632

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide?
The IUPAC name of N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide (CID 76600904) is N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide.
What is the SMILES notation for N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide?
The canonical SMILES for N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide is CCCC(O)(C(=O)NCC(C)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21.
What is the InChIKey of N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide?
The InChIKey is HUDHPZRLGYXUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-3-12-23(32,20(30)26-13-22(2,24)25)21(31)28-18-16-10-5-4-8-14(16)15-9-6-7-11-17(15)27-19(18)29/h4-11,18,32H,3,12-13H2,1-2H3,(H,26,30)(H,27,29)(H,28,31).
What are the key properties of N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide?
N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide has a molecular weight of 445.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide is sourced from PubChem (CID 76600904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).