1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione

C18H17BrN4O3 — CID 167362701

IUPAC1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)C(C2CC2)N(c2cn3c(n2)-c2ccc(Br)cc2OCC3)C1=O
InChIInChI=1S/C18H17BrN4O3/c1-21-17(24)15(10-2-3-10)23(18(21)25)14-9-22-6-7-26-13-8-11(19)4-5-12(13)16(22)20-14/h4-5,8-10,15H,2-3,6-7H2,1H3
InChIKeyMHCSNDTXYZENGE-UHFFFAOYSA-N
MW417.26 g/mol
LogP2.88
Rot. Bonds2

About 1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione

1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione (PubChem CID 167362701) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione
PubChem CID167362701
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Name1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)C(C2CC2)N(c2cn3c(n2)-c2ccc(Br)cc2OCC3)C1=O
InChIInChI=1S/C18H17BrN4O3/c1-21-17(24)15(10-2-3-10)23(18(21)25)14-9-22-6-7-26-13-8-11(19)4-5-12(13)16(22)20-14/h4-5,8-10,15H,2-3,6-7H2,1H3
InChIKeyMHCSNDTXYZENGE-UHFFFAOYSA-N
XLogP2.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 58204902
(2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
CID 164883729
4-(fluoromethyl)-3-(9-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1,3-oxazolidin-2-one
CID 138511072
N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane
CID 144700985
ethane;4-(fluoromethyl)-3-(9-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1,3-oxazolidin-2-one
CID 145221720
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
(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)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
CID 164883724
(2S,4S)-4-amino-1-[2-(3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
CID 167362717
N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide
CID 126712916
9-iodo-2-[(4R)-4-methyl-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 139447250

Frequently Asked Questions

What is the IUPAC name of 1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione?
The IUPAC name of 1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione (CID 167362701) is 1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for 1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione?
The canonical SMILES for 1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione is CN1C(=O)C(C2CC2)N(c2cn3c(n2)-c2ccc(Br)cc2OCC3)C1=O.
What is the InChIKey of 1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione?
The InChIKey is MHCSNDTXYZENGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-21-17(24)15(10-2-3-10)23(18(21)25)14-9-22-6-7-26-13-8-11(19)4-5-12(13)16(22)20-14/h4-5,8-10,15H,2-3,6-7H2,1H3.
What are the key properties of 1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione?
1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione has a molecular weight of 417.26 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 167362701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).