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

C23H22F5N3O4 — CID 87597616

IUPAC(2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide
SMILESCCC[C@@](O)(C(N)=O)C(=O)N(CC(F)(F)C(F)(F)F)[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C23H22F5N3O4/c1-2-11-21(35,19(29)33)20(34)31(12-22(24,25)23(26,27)28)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30-18(17)32/h3-10,17,35H,2,11-12H2,1H3,(H2,29,33)(H,30,32)/t17-,21+/m0/s1
InChIKeyJLYLQGXQLXZKRQ-LAUBAEHRSA-N
MW499.44 g/mol
LogP3.39
Rot. Bonds7

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

(2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide (PubChem CID 87597616) has the molecular formula C23H22F5N3O4 and a molecular weight of 499.44 g/mol. Its IUPAC name is (2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide
PubChem CID87597616
Molecular FormulaC23H22F5N3O4
Molecular Weight499.44 g/mol
Exact Mass499.15
IUPAC Name(2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide
SMILESCCC[C@@](O)(C(N)=O)C(=O)N(CC(F)(F)C(F)(F)F)[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C23H22F5N3O4/c1-2-11-21(35,19(29)33)20(34)31(12-22(24,25)23(26,27)28)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30-18(17)32/h3-10,17,35H,2,11-12H2,1H3,(H2,29,33)(H,30,32)/t17-,21+/m0/s1
InChIKeyJLYLQGXQLXZKRQ-LAUBAEHRSA-N
XLogP3.39
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.39
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide?
The IUPAC name of (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) is (2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide.
What is the SMILES notation for (2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide?
The canonical SMILES for (2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide is CCC[C@@](O)(C(N)=O)C(=O)N(CC(F)(F)C(F)(F)F)[C@@H]1C(=O)Nc2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide?
The InChIKey is JLYLQGXQLXZKRQ-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H22F5N3O4/c1-2-11-21(35,19(29)33)20(34)31(12-22(24,25)23(26,27)28)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30-18(17)32/h3-10,17,35H,2,11-12H2,1H3,(H2,29,33)(H,30,32)/t17-,21+/m0/s1.
What are the key properties of (2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide?
(2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide has a molecular weight of 499.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)-2-propylpropanediamide is sourced from PubChem (CID 87597616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).