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

C16H19F2NO4 — CID 169246234

IUPAC(6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESCc1cc2c(c(O[C@H](C)C(F)F)c1)C(=O)N1C[C@@H](O)C[C@@H]1CO2
InChIInChI=1S/C16H19F2NO4/c1-8-3-12-14(13(4-8)23-9(2)15(17)18)16(21)19-6-11(20)5-10(19)7-22-12/h3-4,9-11,15,20H,5-7H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyJYLDGZHEDUWLKO-MXWKQRLJSA-N
MW327.33 g/mol
LogP2.00
Rot. Bonds3

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

(6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (PubChem CID 169246234) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is (6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-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-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
PubChem CID169246234
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESCc1cc2c(c(O[C@H](C)C(F)F)c1)C(=O)N1C[C@@H](O)C[C@@H]1CO2
InChIInChI=1S/C16H19F2NO4/c1-8-3-12-14(13(4-8)23-9(2)15(17)18)16(21)19-6-11(20)5-10(19)7-22-12/h3-4,9-11,15,20H,5-7H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyJYLDGZHEDUWLKO-MXWKQRLJSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one with MolForge

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Related Compounds

(6aR,8R)-3-chloro-8-hydroxy-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246281
(6aR,8S)-1-(2,6-difluorophenyl)-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169245889
(6aR,8R)-2-chloro-8-hydroxy-3-methyl-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246069
(6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol
CID 169246111
(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
[(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate
CID 175959865
6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 78166480
(6aR,8S)-1-(2-fluoro-2-methylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169245919
(6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246134
(6aR,8S)-2-chloro-1-hydroxy-3-methyl-8-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246110
(6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246188
(6aR,8S)-2-chloro-8-[(8-fluoro-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-3-methyl-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246127

Frequently Asked Questions

What is the IUPAC name of (6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-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-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (CID 169246234) is (6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-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-[(2R)-1,1-difluoropropan-2-yl]oxy-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-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is Cc1cc2c(c(O[C@H](C)C(F)F)c1)C(=O)N1C[C@@H](O)C[C@@H]1CO2.
What is the InChIKey of (6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The InChIKey is JYLDGZHEDUWLKO-MXWKQRLJSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-8-3-12-14(13(4-8)23-9(2)15(17)18)16(21)19-6-11(20)5-10(19)7-22-12/h3-4,9-11,15,20H,5-7H2,1-2H3/t9-,10-,11+/m1/s1.
What are the key properties of (6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
(6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one has a molecular weight of 327.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is sourced from PubChem (CID 169246234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).