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

C22H22ClF4N3O2 — CID 58562974

IUPAC2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC1(C)C[C@@](C)(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)N=C(N)CO1
InChIInChI=1S/C22H22ClF4N3O2/c1-20(2)11-21(3,30-18(28)10-32-20)14-6-12(4-5-16(14)24)7-17(31)19-15(23)8-13(9-29-19)22(25,26)27/h4-6,8-9H,7,10-11H2,1-3H3,(H2,28,30)/t21-/m0/s1
InChIKeyOZCYTHNHOFYXMU-NRFANRHFSA-N
MW471.88 g/mol
LogP5.09
Rot. Bonds4

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

2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58562974) has the molecular formula C22H22ClF4N3O2 and a molecular weight of 471.88 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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58562974
Molecular FormulaC22H22ClF4N3O2
Molecular Weight471.88 g/mol
Exact Mass471.13
IUPAC Name2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC1(C)C[C@@](C)(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)N=C(N)CO1
InChIInChI=1S/C22H22ClF4N3O2/c1-20(2)11-21(3,30-18(28)10-32-20)14-6-12(4-5-16(14)24)7-17(31)19-15(23)8-13(9-29-19)22(25,26)27/h4-6,8-9H,7,10-11H2,1-3H3,(H2,28,30)/t21-/m0/s1
InChIKeyOZCYTHNHOFYXMU-NRFANRHFSA-N
XLogP5.09
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.88
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58562974) is 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is CC1(C)C[C@@](C)(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is OZCYTHNHOFYXMU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22ClF4N3O2/c1-20(2)11-21(3,30-18(28)10-32-20)14-6-12(4-5-16(14)24)7-17(31)19-15(23)8-13(9-29-19)22(25,26)27/h4-6,8-9H,7,10-11H2,1-3H3,(H2,28,30)/t21-/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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 471.88 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58562974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).