(6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

C16H18F3NO4 — CID 169246081

IUPAC(6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESCc1cc2c(c(OCC(C)(F)F)c1F)C(=O)N1C[C@@H](O)C[C@@H]1CO2
InChIInChI=1S/C16H18F3NO4/c1-8-3-11-12(14(13(8)17)24-7-16(2,18)19)15(22)20-5-10(21)4-9(20)6-23-11/h3,9-10,21H,4-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyRNTAICVGYZBIMD-ZJUUUORDSA-N
MW345.32 g/mol
LogP2.14
Rot. Bonds3

About (6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

(6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (PubChem CID 169246081) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is (6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.

Molecular Properties

Compound Name(6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
PubChem CID169246081
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name(6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESCc1cc2c(c(OCC(C)(F)F)c1F)C(=O)N1C[C@@H](O)C[C@@H]1CO2
InChIInChI=1S/C16H18F3NO4/c1-8-3-11-12(14(13(8)17)24-7-16(2,18)19)15(22)20-5-10(21)4-9(20)6-23-11/h3,9-10,21H,4-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyRNTAICVGYZBIMD-ZJUUUORDSA-N
XLogP2.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one 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 (6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The IUPAC name of (6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (CID 169246081) is (6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.
What is the SMILES notation for (6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The canonical SMILES for (6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is Cc1cc2c(c(OCC(C)(F)F)c1F)C(=O)N1C[C@@H](O)C[C@@H]1CO2.
What is the InChIKey of (6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The InChIKey is RNTAICVGYZBIMD-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-8-3-11-12(14(13(8)17)24-7-16(2,18)19)15(22)20-5-10(21)4-9(20)6-23-11/h3,9-10,21H,4-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
(6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one has a molecular weight of 345.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is sourced from PubChem (CID 169246081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).