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

C23H25F2N3O4 — CID 91119501

IUPAC(2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide
SMILESCCC[C@@](O)(C(N)=O)C(=O)N(CC(C)(F)F)[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C23H25F2N3O4/c1-3-12-23(32,20(26)30)21(31)28(13-22(2,24)25)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,(H2,26,30)(H,27,29)/t18-,23+/m0/s1
InChIKeyWTDPRZSRKLSBCL-FDDCHVKYSA-N
MW445.47 g/mol
LogP2.85
Rot. Bonds7

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

(2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide (PubChem CID 91119501) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide.

Molecular Properties

Compound Name(2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide
PubChem CID91119501
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name(2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide
SMILESCCC[C@@](O)(C(N)=O)C(=O)N(CC(C)(F)F)[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C23H25F2N3O4/c1-3-12-23(32,20(26)30)21(31)28(13-22(2,24)25)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,(H2,26,30)(H,27,29)/t18-,23+/m0/s1
InChIKeyWTDPRZSRKLSBCL-FDDCHVKYSA-N
XLogP2.85
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-(2,2-difluoropropyl)-2-hydroxy-N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-propylpropanediamide
CID 76600904
N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide
CID 90080052
(2S)-2-hydroxy-2-methyl-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 87598745
7-(tert-butylamino)-5,7-dihydrobenzo[d][1]benzazepin-6-one
CID 71049033
2-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 175736513
2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]propanamide
CID 58595310
N-ethyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
CID 67598243
N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 123282466
2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 142761194
N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N-(2,2,2-trifluoroethyl)propanediamide
CID 70996826
2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide
CID 142689686

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide?
The IUPAC name of (2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide (CID 91119501) is (2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide.
What is the SMILES notation for (2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide?
The canonical SMILES for (2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide is CCC[C@@](O)(C(N)=O)C(=O)N(CC(C)(F)F)[C@@H]1C(=O)Nc2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide?
The InChIKey is WTDPRZSRKLSBCL-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-3-12-23(32,20(26)30)21(31)28(13-22(2,24)25)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,(H2,26,30)(H,27,29)/t18-,23+/m0/s1.
What are the key properties of (2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide?
(2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide has a molecular weight of 445.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-(2,2-difluoropropyl)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propylpropanediamide is sourced from PubChem (CID 91119501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).