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

C22H26F2N4O3 — CID 58054228

IUPACN-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-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)N1CCC1
InChIInChI=1S/C22H26F2N4O3/c1-22(2,3)18(21(30)27-7-4-8-27)26-20(29)17-16-12-31-10-9-28(16)19(25-17)13-5-6-14(23)15(24)11-13/h5-6,11,18H,4,7-10,12H2,1-3H3,(H,26,29)/t18-/m1/s1
InChIKeyPHIRJHHPCFGYOU-GOSISDBHSA-N
MW432.47 g/mol
LogP2.74
Rot. Bonds4

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

N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide (PubChem CID 58054228) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide
PubChem CID58054228
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC NameN-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-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)N1CCC1
InChIInChI=1S/C22H26F2N4O3/c1-22(2,3)18(21(30)27-7-4-8-27)26-20(29)17-16-12-31-10-9-28(16)19(25-17)13-5-6-14(23)15(24)11-13/h5-6,11,18H,4,7-10,12H2,1-3H3,(H,26,29)/t18-/m1/s1
InChIKeyPHIRJHHPCFGYOU-GOSISDBHSA-N
XLogP2.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide (CID 58054228) is N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-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)N1CCC1.
What is the InChIKey of N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide?
The InChIKey is PHIRJHHPCFGYOU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26F2N4O3/c1-22(2,3)18(21(30)27-7-4-8-27)26-20(29)17-16-12-31-10-9-28(16)19(25-17)13-5-6-14(23)15(24)11-13/h5-6,11,18H,4,7-10,12H2,1-3H3,(H,26,29)/t18-/m1/s1.
What are the key properties of N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide?
N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide is sourced from PubChem (CID 58054228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).