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

C18H22F4N2O2 — CID 58563076

IUPAC1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
SMILESCC1(C)C[C@@](C)(c2cc(CC(=O)CC(F)(F)F)ccc2F)N=C(N)CO1
InChIInChI=1S/C18H22F4N2O2/c1-16(2)10-17(3,24-15(23)9-26-16)13-7-11(4-5-14(13)19)6-12(25)8-18(20,21)22/h4-5,7H,6,8-10H2,1-3H3,(H2,23,24)/t17-/m0/s1
InChIKeyFXEPTXADCWDRPO-KRWDZBQOSA-N
MW374.38 g/mol
LogP3.66
Rot. Bonds4

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

1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 58563076) has the molecular formula C18H22F4N2O2 and a molecular weight of 374.38 g/mol. Its IUPAC name is 1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
PubChem CID58563076
Molecular FormulaC18H22F4N2O2
Molecular Weight374.38 g/mol
Exact Mass374.16
IUPAC Name1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
SMILESCC1(C)C[C@@](C)(c2cc(CC(=O)CC(F)(F)F)ccc2F)N=C(N)CO1
InChIInChI=1S/C18H22F4N2O2/c1-16(2)10-17(3,24-15(23)9-26-16)13-7-11(4-5-14(13)19)6-12(25)8-18(20,21)22/h4-5,7H,6,8-10H2,1-3H3,(H2,23,24)/t17-/m0/s1
InChIKeyFXEPTXADCWDRPO-KRWDZBQOSA-N
XLogP3.66
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one (CID 58563076) is 1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one is CC1(C)C[C@@](C)(c2cc(CC(=O)CC(F)(F)F)ccc2F)N=C(N)CO1.
What is the InChIKey of 1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one?
The InChIKey is FXEPTXADCWDRPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22F4N2O2/c1-16(2)10-17(3,24-15(23)9-26-16)13-7-11(4-5-14(13)19)6-12(25)8-18(20,21)22/h4-5,7H,6,8-10H2,1-3H3,(H2,23,24)/t17-/m0/s1.
What are the key properties of 1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one?
1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 374.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 58563076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).