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

C18H18F6N2O2 — CID 58562926

IUPAC2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-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)N=C(N)COCC1(F)F
InChIInChI=1S/C18H18F6N2O2/c1-15(17(20,21)9-28-8-14(25)26-15)11-6-10(2-3-12(11)19)7-13(27)16(4-5-16)18(22,23)24/h2-3,6H,4-5,7-9H2,1H3,(H2,25,26)/t15-/m1/s1
InChIKeySIYDMZYHSXCOQT-OAHLLOKOSA-N
MW408.34 g/mol
LogP3.52
Rot. Bonds4

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

2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone (PubChem CID 58562926) has the molecular formula C18H18F6N2O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
PubChem CID58562926
Molecular FormulaC18H18F6N2O2
Molecular Weight408.34 g/mol
Exact Mass408.13
IUPAC Name2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-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)N=C(N)COCC1(F)F
InChIInChI=1S/C18H18F6N2O2/c1-15(17(20,21)9-28-8-14(25)26-15)11-6-10(2-3-12(11)19)7-13(27)16(4-5-16)18(22,23)24/h2-3,6H,4-5,7-9H2,1H3,(H2,25,26)/t15-/m1/s1
InChIKeySIYDMZYHSXCOQT-OAHLLOKOSA-N
XLogP3.52
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
The IUPAC name of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone (CID 58562926) is 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
The canonical SMILES for 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-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)N=C(N)COCC1(F)F.
What is the InChIKey of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
The InChIKey is SIYDMZYHSXCOQT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18F6N2O2/c1-15(17(20,21)9-28-8-14(25)26-15)11-6-10(2-3-12(11)19)7-13(27)16(4-5-16)18(22,23)24/h2-3,6H,4-5,7-9H2,1H3,(H2,25,26)/t15-/m1/s1.
What are the key properties of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone has a molecular weight of 408.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone is sourced from PubChem (CID 58562926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).