(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

C15H18ClNO4 — CID 169246281

IUPAC(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
SMILESCC(C)Oc1cc(Cl)cc2c1C(=O)N1C[C@H](O)C[C@@H]1CO2
InChIInChI=1S/C15H18ClNO4/c1-8(2)21-13-4-9(16)3-12-14(13)15(19)17-6-11(18)5-10(17)7-20-12/h3-4,8,10-11,18H,5-7H2,1-2H3/t10-,11-/m1/s1
InChIKeyMWFRBQKKMRZSTQ-GHMZBOCLSA-N
MW311.77 g/mol
LogP2.10
Rot. Bonds2

About (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

(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 (PubChem CID 169246281) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169246281
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name(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
SMILESCC(C)Oc1cc(Cl)cc2c1C(=O)N1C[C@H](O)C[C@@H]1CO2
InChIInChI=1S/C15H18ClNO4/c1-8(2)21-13-4-9(16)3-12-14(13)15(19)17-6-11(18)5-10(17)7-20-12/h3-4,8,10-11,18H,5-7H2,1-2H3/t10-,11-/m1/s1
InChIKeyMWFRBQKKMRZSTQ-GHMZBOCLSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,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,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,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-(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
6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 78166480
1-(3-chloro-4-propan-2-yloxyphenyl)-4-hydroxypyrrolidin-2-one
CID 168701877
(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
5-chloro-N-[(5S,7R)-5-hydroxy-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 146444080
1,4-dichloro-2-propan-2-yloxybenzene
CID 20527968
(4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
CID 146477550
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1cc(Cl)cc2c1C(=O)N1C[C@H](O)C[C@@H]1CO2.
What is the InChIKey of (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?
The InChIKey is MWFRBQKKMRZSTQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-8(2)21-13-4-9(16)3-12-14(13)15(19)17-6-11(18)5-10(17)7-20-12/h3-4,8,10-11,18H,5-7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 311.77 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169246281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).