(4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one

C16H15BrF2N4O2 — CID 146325936

IUPAC(4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one
SMILESCN1CCn2cc(N3C(=O)OC[C@H]3C(F)F)nc2-c2ccc(Br)cc21
InChIInChI=1S/C16H15BrF2N4O2/c1-21-4-5-22-7-13(23-12(14(18)19)8-25-16(23)24)20-15(22)10-3-2-9(17)6-11(10)21/h2-3,6-7,12,14H,4-5,8H2,1H3/t12-/m0/s1
InChIKeySPGZOMBQZSGJCH-LBPRGKRZSA-N
MW413.22 g/mol
LogP3.35
Rot. Bonds2

About (4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one

(4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 146325936) has the molecular formula C16H15BrF2N4O2 and a molecular weight of 413.22 g/mol. Its IUPAC name is (4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one
PubChem CID146325936
Molecular FormulaC16H15BrF2N4O2
Molecular Weight413.22 g/mol
Exact Mass412.03
IUPAC Name(4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one
SMILESCN1CCn2cc(N3C(=O)OC[C@H]3C(F)F)nc2-c2ccc(Br)cc21
InChIInChI=1S/C16H15BrF2N4O2/c1-21-4-5-22-7-13(23-12(14(18)19)8-25-16(23)24)20-15(22)10-3-2-9(17)6-11(10)21/h2-3,6-7,12,14H,4-5,8H2,1H3/t12-/m0/s1
InChIKeySPGZOMBQZSGJCH-LBPRGKRZSA-N
XLogP3.35
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[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
(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
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
(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
4-methyl-3-(9-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1,3-oxazolidin-2-one
CID 145221677
(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
1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione
CID 167362701
4-(fluoromethyl)-3-(9-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1,3-oxazolidin-2-one
CID 138511072

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (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) is (4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one is CN1CCn2cc(N3C(=O)OC[C@H]3C(F)F)nc2-c2ccc(Br)cc21.
What is the InChIKey of (4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is SPGZOMBQZSGJCH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15BrF2N4O2/c1-21-4-5-22-7-13(23-12(14(18)19)8-25-16(23)24)20-15(22)10-3-2-9(17)6-11(10)21/h2-3,6-7,12,14H,4-5,8H2,1H3/t12-/m0/s1.
What are the key properties of (4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one?
(4S)-3-(9-bromo-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 413.22 g/mol, XLogP of 3.35, 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-7-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 146325936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).