(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

C20H20ClNO4 — CID 169246110

IUPAC(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
SMILESCc1cc2c(c(O)c1Cl)C(=O)N1C[C@@H](OCc3ccccc3)C[C@@H]1CO2
InChIInChI=1S/C20H20ClNO4/c1-12-7-16-17(19(23)18(12)21)20(24)22-9-15(8-14(22)11-26-16)25-10-13-5-3-2-4-6-13/h2-7,14-15,23H,8-11H2,1H3/t14-,15+/m1/s1
InChIKeySBMIKNLYIPYZSY-CABCVRRESA-N
MW373.84 g/mol
LogP3.55
Rot. Bonds3

About (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

(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 (PubChem CID 169246110) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169246110
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name(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
SMILESCc1cc2c(c(O)c1Cl)C(=O)N1C[C@@H](OCc3ccccc3)C[C@@H]1CO2
InChIInChI=1S/C20H20ClNO4/c1-12-7-16-17(19(23)18(12)21)20(24)22-9-15(8-14(22)11-26-16)25-10-13-5-3-2-4-6-13/h2-7,14-15,23H,8-11H2,1H3/t14-,15+/m1/s1
InChIKeySBMIKNLYIPYZSY-CABCVRRESA-N
XLogP3.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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)-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
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
ethane;4-phenylmethoxyoxolan-2-one
CID 143867154
3-phenylmethoxy-1-(2,4,5-trimethylphenyl)sulfonylazetidine
CID 53089757
(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
5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 4173049
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
[(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 129367014
(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
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(c(O)c1Cl)C(=O)N1C[C@@H](OCc3ccccc3)C[C@@H]1CO2.
What is the InChIKey of (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?
The InChIKey is SBMIKNLYIPYZSY-CABCVRRESA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-12-7-16-17(19(23)18(12)21)20(24)22-9-15(8-14(22)11-26-16)25-10-13-5-3-2-4-6-13/h2-7,14-15,23H,8-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.84 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169246110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).