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

C18H20F4N2O2 — CID 58563008

IUPAC2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
SMILESC[C@@]1(c2cc(CC(=O)C3(C(F)(F)F)CC3)ccc2F)CCOCC(N)=N1
InChIInChI=1S/C18H20F4N2O2/c1-16(6-7-26-10-15(23)24-16)12-8-11(2-3-13(12)19)9-14(25)17(4-5-17)18(20,21)22/h2-3,8H,4-7,9-10H2,1H3,(H2,23,24)/t16-/m0/s1
InChIKeyLZVVETNLNCRLMX-INIZCTEOSA-N
MW372.36 g/mol
LogP3.27
Rot. Bonds4

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

2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone (PubChem CID 58563008) has the molecular formula C18H20F4N2O2 and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
PubChem CID58563008
Molecular FormulaC18H20F4N2O2
Molecular Weight372.36 g/mol
Exact Mass372.15
IUPAC Name2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
SMILESC[C@@]1(c2cc(CC(=O)C3(C(F)(F)F)CC3)ccc2F)CCOCC(N)=N1
InChIInChI=1S/C18H20F4N2O2/c1-16(6-7-26-10-15(23)24-16)12-8-11(2-3-13(12)19)9-14(25)17(4-5-17)18(20,21)22/h2-3,8H,4-7,9-10H2,1H3,(H2,23,24)/t16-/m0/s1
InChIKeyLZVVETNLNCRLMX-INIZCTEOSA-N
XLogP3.27
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
The IUPAC name of 2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone (CID 58563008) is 2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
The canonical SMILES for 2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone is C[C@@]1(c2cc(CC(=O)C3(C(F)(F)F)CC3)ccc2F)CCOCC(N)=N1.
What is the InChIKey of 2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
The InChIKey is LZVVETNLNCRLMX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20F4N2O2/c1-16(6-7-26-10-15(23)24-16)12-8-11(2-3-13(12)19)9-14(25)17(4-5-17)18(20,21)22/h2-3,8H,4-7,9-10H2,1H3,(H2,23,24)/t16-/m0/s1.
What are the key properties of 2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone has a molecular weight of 372.36 g/mol, XLogP of 3.27, 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-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone is sourced from PubChem (CID 58563008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).