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

C19H23F3N2O2 — CID 58563142

IUPAC2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESCC1(C)C[C@@](C)(c2cc(CC(=O)C3CC3(F)F)ccc2F)N=C(N)CO1
InChIInChI=1S/C19H23F3N2O2/c1-17(2)10-18(3,24-16(23)9-26-17)12-6-11(4-5-14(12)20)7-15(25)13-8-19(13,21)22/h4-6,13H,7-10H2,1-3H3,(H2,23,24)/t13?,18-/m0/s1
InChIKeyYCWUFQVQLNTTRB-UWBLVGDVSA-N
MW368.40 g/mol
LogP3.36
Rot. Bonds4

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

2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone (PubChem CID 58563142) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 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-(2,2-difluorocyclopropyl)ethanone.

Molecular Properties

Compound Name2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
PubChem CID58563142
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESCC1(C)C[C@@](C)(c2cc(CC(=O)C3CC3(F)F)ccc2F)N=C(N)CO1
InChIInChI=1S/C19H23F3N2O2/c1-17(2)10-18(3,24-16(23)9-26-17)12-6-11(4-5-14(12)20)7-15(25)13-8-19(13,21)22/h4-6,13H,7-10H2,1-3H3,(H2,23,24)/t13?,18-/m0/s1
InChIKeyYCWUFQVQLNTTRB-UWBLVGDVSA-N
XLogP3.36
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.36
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-(2,2-difluorocyclopropyl)ethanone with MolForge

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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-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)ethanone (CID 58563142) is 2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)ethanone is CC1(C)C[C@@](C)(c2cc(CC(=O)C3CC3(F)F)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-(2,2-difluorocyclopropyl)ethanone?
The InChIKey is YCWUFQVQLNTTRB-UWBLVGDVSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c1-17(2)10-18(3,24-16(23)9-26-17)12-6-11(4-5-14(12)20)7-15(25)13-8-19(13,21)22/h4-6,13H,7-10H2,1-3H3,(H2,23,24)/t13?,18-/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-(2,2-difluorocyclopropyl)ethanone?
2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone has a molecular weight of 368.40 g/mol, XLogP of 3.36, 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-(2,2-difluorocyclopropyl)ethanone is sourced from PubChem (CID 58563142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).