(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

C19H17F2NO3 — CID 169245889

IUPAC(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
SMILESCc1cc2c(c(-c3c(F)cccc3F)c1)C(=O)N1C[C@@H](O)C[C@@H]1CO2
InChIInChI=1S/C19H17F2NO3/c1-10-5-13(17-14(20)3-2-4-15(17)21)18-16(6-10)25-9-11-7-12(23)8-22(11)19(18)24/h2-6,11-12,23H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyYGMGYCRHMODEAW-NEPJUHHUSA-N
MW345.35 g/mol
LogP2.91
Rot. Bonds1

About (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

(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 (PubChem CID 169245889) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169245889
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(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
SMILESCc1cc2c(c(-c3c(F)cccc3F)c1)C(=O)N1C[C@@H](O)C[C@@H]1CO2
InChIInChI=1S/C19H17F2NO3/c1-10-5-13(17-14(20)3-2-4-15(17)21)18-16(6-10)25-9-11-7-12(23)8-22(11)19(18)24/h2-6,11-12,23H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyYGMGYCRHMODEAW-NEPJUHHUSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(c(-c3c(F)cccc3F)c1)C(=O)N1C[C@@H](O)C[C@@H]1CO2.
What is the InChIKey of (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?
The InChIKey is YGMGYCRHMODEAW-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-10-5-13(17-14(20)3-2-4-15(17)21)18-16(6-10)25-9-11-7-12(23)8-22(11)19(18)24/h2-6,11-12,23H,7-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 345.35 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169245889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).