1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one

C23H27N5O5S — CID 58204624

IUPAC1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one
SMILESCC(C)(CO)CC(=O)c1ccc2c(c1)-c1nc(-c3ncnn3C3CCS(=O)(=O)C3)cn1CCO2
InChIInChI=1S/C23H27N5O5S/c1-23(2,13-29)10-19(30)15-3-4-20-17(9-15)21-26-18(11-27(21)6-7-33-20)22-24-14-25-28(22)16-5-8-34(31,32)12-16/h3-4,9,11,14,16,29H,5-8,10,12-13H2,1-2H3
InChIKeyXQURBPACPDVZSZ-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.15
Rot. Bonds6

About 1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one

1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one (PubChem CID 58204624) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one
PubChem CID58204624
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one
SMILESCC(C)(CO)CC(=O)c1ccc2c(c1)-c1nc(-c3ncnn3C3CCS(=O)(=O)C3)cn1CCO2
InChIInChI=1S/C23H27N5O5S/c1-23(2,13-29)10-19(30)15-3-4-20-17(9-15)21-26-18(11-27(21)6-7-33-20)22-24-14-25-28(22)16-5-8-34(31,32)12-16/h3-4,9,11,14,16,29H,5-8,10,12-13H2,1-2H3
InChIKeyXQURBPACPDVZSZ-UHFFFAOYSA-N
XLogP2.15
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one
CID 58204935
[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 58204649
2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 76702040
(2R)-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 58204941
2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 76701959
ethyl 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]triazol-2-yl]propanoate
CID 89460721
methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanoate
CID 67050633
9-[1-(1-propan-2-ylpiperidin-4-yl)ethoxy]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66558594
2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperazin-1-yl]acetic acid
CID 58205019
(2S)-2-[[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]oxy]propanamide
CID 58205017
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid
CID 123549672

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one (CID 58204624) is 1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one is CC(C)(CO)CC(=O)c1ccc2c(c1)-c1nc(-c3ncnn3C3CCS(=O)(=O)C3)cn1CCO2.
What is the InChIKey of 1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one?
The InChIKey is XQURBPACPDVZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-23(2,13-29)10-19(30)15-3-4-20-17(9-15)21-26-18(11-27(21)6-7-33-20)22-24-14-25-28(22)16-5-8-34(31,32)12-16/h3-4,9,11,14,16,29H,5-8,10,12-13H2,1-2H3.
What are the key properties of 1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one?
1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one has a molecular weight of 485.57 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-4-hydroxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58204624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).