2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

C20H18ClF3N2O2 — CID 163047651

IUPAC2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2cc(C(F)(F)F)ccc2OC2CN(Cc3ccccc3Cl)CC21
InChIInChI=1S/C20H18ClF3N2O2/c1-25-16-10-26(9-12-4-2-3-5-15(12)21)11-18(16)28-17-7-6-13(20(22,23)24)8-14(17)19(25)27/h2-8,16,18H,9-11H2,1H3
InChIKeyXJNHXTBUHGAWOL-UHFFFAOYSA-N
MW410.82 g/mol
LogP4.08
Rot. Bonds2

About 2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 163047651) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID163047651
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2cc(C(F)(F)F)ccc2OC2CN(Cc3ccccc3Cl)CC21
InChIInChI=1S/C20H18ClF3N2O2/c1-25-16-10-26(9-12-4-2-3-5-15(12)21)11-18(16)28-17-7-6-13(20(22,23)24)8-14(17)19(25)27/h2-8,16,18H,9-11H2,1H3
InChIKeyXJNHXTBUHGAWOL-UHFFFAOYSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,10aS)-2-[(2-chlorophenyl)methyl]-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418471
2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799359
(3aR,10aS)-4-methyl-5-oxo-N-prop-2-enyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417024
(3aR,10aS)-4-methyl-5-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417064
(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418694
2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799315
4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799842
(3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125416941
N-[[(2S)-4-[(2-chlorophenyl)methyl]morpholin-2-yl]methyl]-N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 92988777
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 11952114
2-[(2S,4aS,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54656358
(3aR,10aS)-2-[(3-fluorophenyl)methyl]-4-methyl-8-(1-methylpyrazol-4-yl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418446

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 163047651) is 2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CN1C(=O)c2cc(C(F)(F)F)ccc2OC2CN(Cc3ccccc3Cl)CC21.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is XJNHXTBUHGAWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/c1-25-16-10-26(9-12-4-2-3-5-15(12)21)11-18(16)28-17-7-6-13(20(22,23)24)8-14(17)19(25)27/h2-8,16,18H,9-11H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 410.82 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 163047651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).