(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

C23H19F8N3O4 — CID 87598745

IUPAC(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
SMILESC[C@](O)(C(N)=O)C(=O)N(CC(F)(F)C(F)(F)F)[C@@H]1C(=O)N(CC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H19F8N3O4/c1-20(38,18(32)36)19(37)34(10-21(24,25)23(29,30)31)16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)33(17(16)35)11-22(26,27)28/h2-9,16,38H,10-11H2,1H3,(H2,32,36)/t16-,20-/m0/s1
InChIKeyAVNUSVBYGOSKRX-JXFKEZNVSA-N
MW553.41 g/mol
LogP3.57
Rot. Bonds6

About (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

(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 (PubChem CID 87598745) has the molecular formula C23H19F8N3O4 and a molecular weight of 553.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87598745
Molecular FormulaC23H19F8N3O4
Molecular Weight553.41 g/mol
Exact Mass553.12
IUPAC Name(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
SMILESC[C@](O)(C(N)=O)C(=O)N(CC(F)(F)C(F)(F)F)[C@@H]1C(=O)N(CC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H19F8N3O4/c1-20(38,18(32)36)19(37)34(10-21(24,25)23(29,30)31)16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)33(17(16)35)11-22(26,27)28/h2-9,16,38H,10-11H2,1H3,(H2,32,36)/t16-,20-/m0/s1
InChIKeyAVNUSVBYGOSKRX-JXFKEZNVSA-N
XLogP3.57
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.41
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@](O)(C(N)=O)C(=O)N(CC(F)(F)C(F)(F)F)[C@@H]1C(=O)N(CC(F)(F)F)c2ccccc2-c2ccccc21.
What is the InChIKey of (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?
The InChIKey is AVNUSVBYGOSKRX-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H19F8N3O4/c1-20(38,18(32)36)19(37)34(10-21(24,25)23(29,30)31)16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)33(17(16)35)11-22(26,27)28/h2-9,16,38H,10-11H2,1H3,(H2,32,36)/t16-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87598745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).