3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide

C21H25F3N4O3 — CID 58054203

IUPAC3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCC2)C(=O)NCCF
InChIInChI=1S/C21H25F3N4O3/c1-21(2,3)17(20(30)25-7-6-22)27-19(29)16-15-11-31-9-8-28(15)18(26-16)12-4-5-13(23)14(24)10-12/h4-5,10,17H,6-9,11H2,1-3H3,(H,25,30)(H,27,29)/t17-/m1/s1
InChIKeyFWDZBJCEZSKJNB-QGZVFWFLSA-N
MW438.45 g/mol
LogP2.59
Rot. Bonds6

About 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide

3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide (PubChem CID 58054203) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide
PubChem CID58054203
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCC2)C(=O)NCCF
InChIInChI=1S/C21H25F3N4O3/c1-21(2,3)17(20(30)25-7-6-22)27-19(29)16-15-11-31-9-8-28(15)18(26-16)12-4-5-13(23)14(24)10-12/h4-5,10,17H,6-9,11H2,1-3H3,(H,25,30)(H,27,29)/t17-/m1/s1
InChIKeyFWDZBJCEZSKJNB-QGZVFWFLSA-N
XLogP2.59
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.59
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]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-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]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide (CID 58054203) is 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide is CC(C)(C)[C@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCC2)C(=O)NCCF.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide?
The InChIKey is FWDZBJCEZSKJNB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-21(2,3)17(20(30)25-7-6-22)27-19(29)16-15-11-31-9-8-28(15)18(26-16)12-4-5-13(23)14(24)10-12/h4-5,10,17H,6-9,11H2,1-3H3,(H,25,30)(H,27,29)/t17-/m1/s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide?
3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 2.59, 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]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide is sourced from PubChem (CID 58054203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).