2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone

C20H24F4N2O2 — CID 58562979

IUPAC2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
SMILESCC1(C)C[C@@](C)(c2cc(CC(=O)C3(C(F)(F)F)CC3)ccc2F)N=C(N)CO1
InChIInChI=1S/C20H24F4N2O2/c1-17(2)11-18(3,26-16(25)10-28-17)13-8-12(4-5-14(13)21)9-15(27)19(6-7-19)20(22,23)24/h4-5,8H,6-7,9-11H2,1-3H3,(H2,25,26)/t18-/m0/s1
InChIKeyRBUCFGQRAKJORC-SFHVURJKSA-N
MW400.42 g/mol
LogP4.05
Rot. Bonds4

About 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone

2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone (PubChem CID 58562979) has the molecular formula C20H24F4N2O2 and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
PubChem CID58562979
Molecular FormulaC20H24F4N2O2
Molecular Weight400.42 g/mol
Exact Mass400.18
IUPAC Name2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
SMILESCC1(C)C[C@@](C)(c2cc(CC(=O)C3(C(F)(F)F)CC3)ccc2F)N=C(N)CO1
InChIInChI=1S/C20H24F4N2O2/c1-17(2)11-18(3,26-16(25)10-28-17)13-8-12(4-5-14(13)21)9-15(27)19(6-7-19)20(22,23)24/h4-5,8H,6-7,9-11H2,1-3H3,(H2,25,26)/t18-/m0/s1
InChIKeyRBUCFGQRAKJORC-SFHVURJKSA-N
XLogP4.05
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone with MolForge

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Related Compounds

4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one
CID 58118816
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]propan-2-one
CID 58155188
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58155189
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one
CID 58155218
3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one
CID 58155219
2-[3-(5-Amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(1-methylcyclopropyl)ethanone
CID 58155221
2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(1-methylcyclopropyl)ethanone
CID 58155225
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluorobutan-2-one
CID 58155232
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,4,4,4-tetrafluorobutan-2-one
CID 58155235
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one
CID 58155242
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3,3-difluorocyclobutyl)ethanone
CID 58155251
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4-methylpentan-2-one
CID 58155263

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
The IUPAC name of 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone (CID 58562979) is 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
The canonical SMILES for 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone is CC1(C)C[C@@](C)(c2cc(CC(=O)C3(C(F)(F)F)CC3)ccc2F)N=C(N)CO1.
What is the InChIKey of 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
The InChIKey is RBUCFGQRAKJORC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24F4N2O2/c1-17(2)11-18(3,26-16(25)10-28-17)13-8-12(4-5-14(13)21)9-15(27)19(6-7-19)20(22,23)24/h4-5,8H,6-7,9-11H2,1-3H3,(H2,25,26)/t18-/m0/s1.
What are the key properties of 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone has a molecular weight of 400.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone is sourced from PubChem (CID 58562979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).