N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

C20H23F6N3O5 — CID 11620278

IUPACN-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESC[C@H]1Oc2ccc(F)cc2N(CCO)C(=O)[C@H]1NC(=O)C(C)(C)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H23F6N3O5/c1-10-14(15(31)29(6-7-30)12-8-11(21)4-5-13(12)34-10)28-17(33)18(2,3)16(32)27-9-19(22,23)20(24,25)26/h4-5,8,10,14,30H,6-7,9H2,1-3H3,(H,27,32)(H,28,33)/t10-,14+/m1/s1
InChIKeyHSXNTNNHZUDLHU-YGRLFVJLSA-N
MW499.41 g/mol
LogP1.76
Rot. Bonds7

About N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 11620278) has the molecular formula C20H23F6N3O5 and a molecular weight of 499.41 g/mol. Its IUPAC name is N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound NameN-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID11620278
Molecular FormulaC20H23F6N3O5
Molecular Weight499.41 g/mol
Exact Mass499.15
IUPAC NameN-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESC[C@H]1Oc2ccc(F)cc2N(CCO)C(=O)[C@H]1NC(=O)C(C)(C)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H23F6N3O5/c1-10-14(15(31)29(6-7-30)12-8-11(21)4-5-13(12)34-10)28-17(33)18(2,3)16(32)27-9-19(22,23)20(24,25)26/h4-5,8,10,14,30H,6-7,9H2,1-3H3,(H,27,32)(H,28,33)/t10-,14+/m1/s1
InChIKeyHSXNTNNHZUDLHU-YGRLFVJLSA-N
XLogP1.76
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 11620278) is N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is C[C@H]1Oc2ccc(F)cc2N(CCO)C(=O)[C@H]1NC(=O)C(C)(C)C(=O)NCC(F)(F)C(F)(F)F.
What is the InChIKey of N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is HSXNTNNHZUDLHU-YGRLFVJLSA-N. The full InChI is InChI=1S/C20H23F6N3O5/c1-10-14(15(31)29(6-7-30)12-8-11(21)4-5-13(12)34-10)28-17(33)18(2,3)16(32)27-9-19(22,23)20(24,25)26/h4-5,8,10,14,30H,6-7,9H2,1-3H3,(H,27,32)(H,28,33)/t10-,14+/m1/s1.
What are the key properties of N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 499.41 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 11620278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).