(2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

C22H27F2N3O3 — CID 58054301

IUPAC(2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCCC2)C(C)(C)C
InChIInChI=1S/C22H27F2N3O3/c1-22(2,3)14(21(29)25-4)11-18(28)19-17-12-30-9-5-8-27(17)20(26-19)13-6-7-15(23)16(24)10-13/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,25,29)/t14-/m1/s1
InChIKeyXUAHWDRNAHODLB-CQSZACIVSA-N
MW419.47 g/mol
LogP3.73
Rot. Bonds5

About (2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

(2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 58054301) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is (2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID58054301
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Name(2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCCC2)C(C)(C)C
InChIInChI=1S/C22H27F2N3O3/c1-22(2,3)14(21(29)25-4)11-18(28)19-17-12-30-9-5-8-27(17)20(26-19)13-6-7-15(23)16(24)10-13/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,25,29)/t14-/m1/s1
InChIKeyXUAHWDRNAHODLB-CQSZACIVSA-N
XLogP3.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 58054301) is (2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is CNC(=O)[C@@H](CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCCC2)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is XUAHWDRNAHODLB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-22(2,3)14(21(29)25-4)11-18(28)19-17-12-30-9-5-8-27(17)20(26-19)13-6-7-15(23)16(24)10-13/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,25,29)/t14-/m1/s1.
What are the key properties of (2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
(2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 419.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58054301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).