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

C23H30F2N4O3 — CID 58054159

IUPACN-[(2S)-1-(tert-butylamino)-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)NC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCC2)C(C)(C)C
InChIInChI=1S/C23H30F2N4O3/c1-22(2,3)18(21(31)28-23(4,5)6)27-20(30)17-16-12-32-10-9-29(16)19(26-17)13-7-8-14(24)15(25)11-13/h7-8,11,18H,9-10,12H2,1-6H3,(H,27,30)(H,28,31)/t18-/m1/s1
InChIKeyTVSMDPIIHXZOTL-GOSISDBHSA-N
MW448.51 g/mol
LogP3.42
Rot. Bonds4

About N-[(2S)-1-(tert-butylamino)-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-(tert-butylamino)-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 58054159) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[(2S)-1-(tert-butylamino)-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-(tert-butylamino)-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 CID58054159
Molecular FormulaC23H30F2N4O3
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC NameN-[(2S)-1-(tert-butylamino)-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)NC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCC2)C(C)(C)C
InChIInChI=1S/C23H30F2N4O3/c1-22(2,3)18(21(31)28-23(4,5)6)27-20(30)17-16-12-32-10-9-29(16)19(26-17)13-7-8-14(24)15(25)11-13/h7-8,11,18H,9-10,12H2,1-6H3,(H,27,30)(H,28,31)/t18-/m1/s1
InChIKeyTVSMDPIIHXZOTL-GOSISDBHSA-N
XLogP3.42
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-(tert-butylamino)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(tert-butylamino)-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-(tert-butylamino)-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 58054159) is N-[(2S)-1-(tert-butylamino)-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-(tert-butylamino)-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-(tert-butylamino)-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)NC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCC2)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-(tert-butylamino)-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 TVSMDPIIHXZOTL-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-22(2,3)18(21(31)28-23(4,5)6)27-20(30)17-16-12-32-10-9-29(16)19(26-17)13-7-8-14(24)15(25)11-13/h7-8,11,18H,9-10,12H2,1-6H3,(H,27,30)(H,28,31)/t18-/m1/s1.
What are the key properties of N-[(2S)-1-(tert-butylamino)-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-(tert-butylamino)-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 448.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(tert-butylamino)-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 58054159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).