(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

C22H21ClF3NO4 — CID 169246070

IUPAC(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
SMILESCc1cc2c(c(OCC(F)(F)F)c1Cl)C(=O)N1C[C@@H](OCc3ccccc3)C[C@@H]1CO2
InChIInChI=1S/C22H21ClF3NO4/c1-13-7-17-18(20(19(13)23)31-12-22(24,25)26)21(28)27-9-16(8-15(27)11-30-17)29-10-14-5-3-2-4-6-14/h2-7,15-16H,8-12H2,1H3/t15-,16+/m1/s1
InChIKeyIYILYXBADGPYRI-CVEARBPZSA-N
MW455.86 g/mol
LogP4.78
Rot. Bonds5

About (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

(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 (PubChem CID 169246070) has the molecular formula C22H21ClF3NO4 and a molecular weight of 455.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169246070
Molecular FormulaC22H21ClF3NO4
Molecular Weight455.86 g/mol
Exact Mass455.11
IUPAC Name(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
SMILESCc1cc2c(c(OCC(F)(F)F)c1Cl)C(=O)N1C[C@@H](OCc3ccccc3)C[C@@H]1CO2
InChIInChI=1S/C22H21ClF3NO4/c1-13-7-17-18(20(19(13)23)31-12-22(24,25)26)21(28)27-9-16(8-15(27)11-30-17)29-10-14-5-3-2-4-6-14/h2-7,15-16H,8-12H2,1H3/t15-,16+/m1/s1
InChIKeyIYILYXBADGPYRI-CVEARBPZSA-N
XLogP4.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,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)-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)-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
(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
6-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583370
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-[(2-methylpyrimidin-4-yl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583306
ethane;4-phenylmethoxyoxolan-2-one
CID 143867154
3-phenylmethoxy-1-(2,4,5-trimethylphenyl)sulfonylazetidine
CID 53089757
5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 4173049
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583418
2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 143517523

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(c(OCC(F)(F)F)c1Cl)C(=O)N1C[C@@H](OCc3ccccc3)C[C@@H]1CO2.
What is the InChIKey of (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?
The InChIKey is IYILYXBADGPYRI-CVEARBPZSA-N. The full InChI is InChI=1S/C22H21ClF3NO4/c1-13-7-17-18(20(19(13)23)31-12-22(24,25)26)21(28)27-9-16(8-15(27)11-30-17)29-10-14-5-3-2-4-6-14/h2-7,15-16H,8-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.86 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169246070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).