(4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione

C15H11BrF3N3O2S — CID 153368595

IUPAC(4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione
SMILESFc1c(Br)ccc2c1OCCn1cc(N3C(=S)OC[C@H]3C(F)F)nc1-2
InChIInChI=1S/C15H11BrF3N3O2S/c16-8-2-1-7-12(11(8)17)23-4-3-21-5-10(20-14(7)21)22-9(13(18)19)6-24-15(22)25/h1-2,5,9,13H,3-4,6H2/t9-/m0/s1
InChIKeyIDDKQENFKWCUGM-VIFPVBQESA-N
MW434.24 g/mol
LogP3.60
Rot. Bonds2

About (4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione

(4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione (PubChem CID 153368595) has the molecular formula C15H11BrF3N3O2S and a molecular weight of 434.24 g/mol. Its IUPAC name is (4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name(4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione
PubChem CID153368595
Molecular FormulaC15H11BrF3N3O2S
Molecular Weight434.24 g/mol
Exact Mass432.97
IUPAC Name(4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione
SMILESFc1c(Br)ccc2c1OCCn1cc(N3C(=S)OC[C@H]3C(F)F)nc1-2
InChIInChI=1S/C15H11BrF3N3O2S/c16-8-2-1-7-12(11(8)17)23-4-3-21-5-10(20-14(7)21)22-9(13(18)19)6-24-15(22)25/h1-2,5,9,13H,3-4,6H2/t9-/m0/s1
InChIKeyIDDKQENFKWCUGM-VIFPVBQESA-N
XLogP3.60
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione with MolForge

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Related Compounds

(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
(2S)-2-[[2-[(3S)-3-(difluoromethyl)-5-oxomorpholin-4-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 146267391
(2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 157326253
(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
2-cyclopropyl-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146234413
2-[[4-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide
CID 146267273
(2S)-2-[[4-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-13-thia-3,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,11-tetraen-12-yl]amino]propanamide
CID 166662072
(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 176524737
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione?
The IUPAC name of (4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione (CID 153368595) is (4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione.
What is the SMILES notation for (4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione?
The canonical SMILES for (4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione is Fc1c(Br)ccc2c1OCCn1cc(N3C(=S)OC[C@H]3C(F)F)nc1-2.
What is the InChIKey of (4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione?
The InChIKey is IDDKQENFKWCUGM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H11BrF3N3O2S/c16-8-2-1-7-12(11(8)17)23-4-3-21-5-10(20-14(7)21)22-9(13(18)19)6-24-15(22)25/h1-2,5,9,13H,3-4,6H2/t9-/m0/s1.
What are the key properties of (4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione?
(4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione has a molecular weight of 434.24 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-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione is sourced from PubChem (CID 153368595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).