(4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one

C16H14BrF2N3O3 — CID 146267082

IUPAC(4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one
SMILESCc1c(N2C(=O)OC[C@H]2C(F)F)nc2n1CCOc1cc(Br)ccc1-2
InChIInChI=1S/C16H14BrF2N3O3/c1-8-14(22-11(13(18)19)7-25-16(22)23)20-15-10-3-2-9(17)6-12(10)24-5-4-21(8)15/h2-3,6,11,13H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyCHFLOUMLKXQKSX-NSHDSACASA-N
MW414.21 g/mol
LogP3.60
Rot. Bonds2

About (4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one

(4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 146267082) has the molecular formula C16H14BrF2N3O3 and a molecular weight of 414.21 g/mol. Its IUPAC name is (4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one
PubChem CID146267082
Molecular FormulaC16H14BrF2N3O3
Molecular Weight414.21 g/mol
Exact Mass413.02
IUPAC Name(4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one
SMILESCc1c(N2C(=O)OC[C@H]2C(F)F)nc2n1CCOc1cc(Br)ccc1-2
InChIInChI=1S/C16H14BrF2N3O3/c1-8-14(22-11(13(18)19)7-25-16(22)23)20-15-10-3-2-9(17)6-12(10)24-5-4-21(8)15/h2-3,6,11,13H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyCHFLOUMLKXQKSX-NSHDSACASA-N
XLogP3.60
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(2R)-3-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 159094691
(2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
CID 146267198
(4S)-3-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione;(4S)-3-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one
CID 159966957
2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146267102
(2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal
CID 163871942
(2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 166662172
(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
CID 176524740
(4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one
CID 146325936
(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
CID 176675069
(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
CID 135123114
azanium (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoate
CID 142375505
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one (CID 146267082) is (4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one is Cc1c(N2C(=O)OC[C@H]2C(F)F)nc2n1CCOc1cc(Br)ccc1-2.
What is the InChIKey of (4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is CHFLOUMLKXQKSX-NSHDSACASA-N. The full InChI is InChI=1S/C16H14BrF2N3O3/c1-8-14(22-11(13(18)19)7-25-16(22)23)20-15-10-3-2-9(17)6-12(10)24-5-4-21(8)15/h2-3,6,11,13H,4-5,7H2,1H3/t11-/m0/s1.
What are the key properties of (4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one?
(4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 414.21 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 146267082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).