(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

C16H20ClNO4 — CID 169246069

IUPAC(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
SMILESCc1cc2c(c(OC(C)C)c1Cl)C(=O)N1C[C@H](O)C[C@@H]1CO2
InChIInChI=1S/C16H20ClNO4/c1-8(2)22-15-13-12(4-9(3)14(15)17)21-7-10-5-11(19)6-18(10)16(13)20/h4,8,10-11,19H,5-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyVVIJNULFHXWNJW-GHMZBOCLSA-N
MW325.79 g/mol
LogP2.40
Rot. Bonds2

About (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

(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 (PubChem CID 169246069) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169246069
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name(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
SMILESCc1cc2c(c(OC(C)C)c1Cl)C(=O)N1C[C@H](O)C[C@@H]1CO2
InChIInChI=1S/C16H20ClNO4/c1-8(2)22-15-13-12(4-9(3)14(15)17)21-7-10-5-11(19)6-18(10)16(13)20/h4,8,10-11,19H,5-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyVVIJNULFHXWNJW-GHMZBOCLSA-N
XLogP2.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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,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
(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
(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
(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,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-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate
CID 175959878
(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-chloro-3-methyl-8-phenylmethoxy-1-(2,2,2-trifluoroethoxy)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246070
(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)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-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 169245935
6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 78166480

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(c(OC(C)C)c1Cl)C(=O)N1C[C@H](O)C[C@@H]1CO2.
What is the InChIKey of (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?
The InChIKey is VVIJNULFHXWNJW-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-8(2)22-15-13-12(4-9(3)14(15)17)21-7-10-5-11(19)6-18(10)16(13)20/h4,8,10-11,19H,5-7H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 325.79 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169246069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).