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

C22H28F2N4O3 — CID 58054175

IUPAC3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide
SMILESCC(C)NC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCC2)C(C)(C)C
InChIInChI=1S/C22H28F2N4O3/c1-12(2)25-21(30)18(22(3,4)5)27-20(29)17-16-11-31-9-8-28(16)19(26-17)13-6-7-14(23)15(24)10-13/h6-7,10,12,18H,8-9,11H2,1-5H3,(H,25,30)(H,27,29)/t18-/m1/s1
InChIKeyMTCALYJUIYXSJF-GOSISDBHSA-N
MW434.49 g/mol
LogP3.03
Rot. Bonds5

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

3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide (PubChem CID 58054175) has the molecular formula C22H28F2N4O3 and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide
PubChem CID58054175
Molecular FormulaC22H28F2N4O3
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide
SMILESCC(C)NC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCC2)C(C)(C)C
InChIInChI=1S/C22H28F2N4O3/c1-12(2)25-21(30)18(22(3,4)5)27-20(29)17-16-11-31-9-8-28(16)19(26-17)13-6-7-14(23)15(24)10-13/h6-7,10,12,18H,8-9,11H2,1-5H3,(H,25,30)(H,27,29)/t18-/m1/s1
InChIKeyMTCALYJUIYXSJF-GOSISDBHSA-N
XLogP3.03
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-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)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-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)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide (CID 58054175) is 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-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)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-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)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide is CC(C)NC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCC2)C(C)(C)C.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide?
The InChIKey is MTCALYJUIYXSJF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28F2N4O3/c1-12(2)25-21(30)18(22(3,4)5)27-20(29)17-16-11-31-9-8-28(16)19(26-17)13-6-7-14(23)15(24)10-13/h6-7,10,12,18H,8-9,11H2,1-5H3,(H,25,30)(H,27,29)/t18-/m1/s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide?
3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 3.03, 5 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)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide is sourced from PubChem (CID 58054175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).