N-[(2S)-1-(cyclopropylamino)-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 58054149

IUPACN-[(2S)-1-(cyclopropylamino)-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)NC1CC1
InChIInChI=1S/C22H26F2N4O3/c1-22(2,3)18(21(30)25-13-5-6-13)27-20(29)17-16-11-31-9-8-28(16)19(26-17)12-4-7-14(23)15(24)10-12/h4,7,10,13,18H,5-6,8-9,11H2,1-3H3,(H,25,30)(H,27,29)/t18-/m1/s1
InChIKeyKDVHKWRXOAWAEG-GOSISDBHSA-N
MW432.47 g/mol
LogP2.78
Rot. Bonds5

About N-[(2S)-1-(cyclopropylamino)-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-(cyclopropylamino)-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 58054149) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[(2S)-1-(cyclopropylamino)-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-(cyclopropylamino)-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 CID58054149
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC NameN-[(2S)-1-(cyclopropylamino)-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)NC1CC1
InChIInChI=1S/C22H26F2N4O3/c1-22(2,3)18(21(30)25-13-5-6-13)27-20(29)17-16-11-31-9-8-28(16)19(26-17)12-4-7-14(23)15(24)10-12/h4,7,10,13,18H,5-6,8-9,11H2,1-3H3,(H,25,30)(H,27,29)/t18-/m1/s1
InChIKeyKDVHKWRXOAWAEG-GOSISDBHSA-N
XLogP2.78
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3,4-difluorophenyl)-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 N-[(2S)-1-(cyclopropylamino)-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-(cyclopropylamino)-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 58054149) is N-[(2S)-1-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-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)NC1CC1.
What is the InChIKey of N-[(2S)-1-(cyclopropylamino)-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 KDVHKWRXOAWAEG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26F2N4O3/c1-22(2,3)18(21(30)25-13-5-6-13)27-20(29)17-16-11-31-9-8-28(16)19(26-17)12-4-7-14(23)15(24)10-12/h4,7,10,13,18H,5-6,8-9,11H2,1-3H3,(H,25,30)(H,27,29)/t18-/m1/s1.
What are the key properties of N-[(2S)-1-(cyclopropylamino)-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-(cyclopropylamino)-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 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclopropylamino)-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 58054149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).