3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide

C22H27F3N4O3 — CID 58054219

IUPAC3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCCC2)C(=O)NCCF
InChIInChI=1S/C22H27F3N4O3/c1-22(2,3)18(21(31)26-8-7-23)28-20(30)17-16-12-32-10-4-9-29(16)19(27-17)13-5-6-14(24)15(25)11-13/h5-6,11,18H,4,7-10,12H2,1-3H3,(H,26,31)(H,28,30)/t18-/m1/s1
InChIKeyOQHXZOOSYBTTOT-GOSISDBHSA-N
MW452.48 g/mol
LogP2.98
Rot. Bonds6

About 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide

3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide (PubChem CID 58054219) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide
PubChem CID58054219
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCCC2)C(=O)NCCF
InChIInChI=1S/C22H27F3N4O3/c1-22(2,3)18(21(31)26-8-7-23)28-20(30)17-16-12-32-10-4-9-29(16)19(27-17)13-5-6-14(24)15(25)11-13/h5-6,11,18H,4,7-10,12H2,1-3H3,(H,26,31)(H,28,30)/t18-/m1/s1
InChIKeyOQHXZOOSYBTTOT-GOSISDBHSA-N
XLogP2.98
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide (CID 58054219) is 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide is CC(C)(C)[C@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCCC2)C(=O)NCCF.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
The InChIKey is OQHXZOOSYBTTOT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-22(2,3)18(21(31)26-8-7-23)28-20(30)17-16-12-32-10-4-9-29(16)19(27-17)13-5-6-14(24)15(25)11-13/h5-6,11,18H,4,7-10,12H2,1-3H3,(H,26,31)(H,28,30)/t18-/m1/s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide is sourced from PubChem (CID 58054219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).