2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide

C21H23F3N2O4 — CID 45167429

IUPAC2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCOc1ccc2c(c1)OC(C)CN(CC(=O)NCc1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C21H23F3N2O4/c1-14-11-26(12-16-6-7-17(28-2)9-19(16)29-14)13-20(27)25-10-15-4-3-5-18(8-15)30-21(22,23)24/h3-9,14H,10-13H2,1-2H3,(H,25,27)
InChIKeyGSMUXQRPZFZFNH-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.49
Rot. Bonds6

About 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide

2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 45167429) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID45167429
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCOc1ccc2c(c1)OC(C)CN(CC(=O)NCc1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C21H23F3N2O4/c1-14-11-26(12-16-6-7-17(28-2)9-19(16)29-14)13-20(27)25-10-15-4-3-5-18(8-15)30-21(22,23)24/h3-9,14H,10-13H2,1-2H3,(H,25,27)
InChIKeyGSMUXQRPZFZFNH-UHFFFAOYSA-N
XLogP3.49
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118760279
N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45222256
3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45193851
N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 51908359
1-(azocan-1-yl)-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 45232186
2-(4-fluoropiperidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 171701324
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
CID 126465722
2-(4-aminopiperidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 119907160
4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437943
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 62062896
3,3,3-trifluoro-N-[(3-methoxyphenyl)methyl]propanamide
CID 51076753
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 42360133

Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide (CID 45167429) is 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide is COc1ccc2c(c1)OC(C)CN(CC(=O)NCc1cccc(OC(F)(F)F)c1)C2.
What is the InChIKey of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is GSMUXQRPZFZFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-14-11-26(12-16-6-7-17(28-2)9-19(16)29-14)13-20(27)25-10-15-4-3-5-18(8-15)30-21(22,23)24/h3-9,14H,10-13H2,1-2H3,(H,25,27).
What are the key properties of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 424.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 45167429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).