2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one

C75H81BBr4F3N9O12S2 — CID 158323786

IUPAC2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.CSC1=NCCOC1.Fc1c(Br)cccc1-c1cn2c(n1)COCC2.Fc1c(Br)cccc1-c1cn2c(n1)OCCC2.O=C(CBr)c1cccc(Br)c1F.O=C1CCCOC1.S=C1CCCOC1.[H]/N=C1\CCCOC1
InChIInChI=1S/C23H22BN3O4.2C12H10BrFN2O.C8H5Br2FO.C5H9NOS.C5H9NO.C5H8O2.C5H8OS/c1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;13-9-4-1-3-8(11(9)14)10-7-16-5-2-6-17-12(16)15-10;13-9-3-1-2-8(12(9)14)10-6-16-4-5-17-7-11(16)15-10;9-4-7(12)5-2-1-3-6(10)8(5)11;1-8-5-4-7-3-2-6-5;2*6-5-2-1-3-7-4-5;7-5-2-1-3-6-4-5/h2-13,26,29-30H,14-15H2,1H3;1,3-4,7H,2,5-6H2;1-3,6H,4-5,7H2;1-3H,4H2;2-4H2,1H3;6H,1-4H2;2*1-4H2/b;;;;;6-5+;;
InChIKeyGPDVAJWSETWOHT-IPXRSZIWSA-N
MW1752.08 g/mol
LogP14.75
Rot. Bonds11

About 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one

2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one (PubChem CID 158323786) has the molecular formula C75H81BBr4F3N9O12S2 and a molecular weight of 1752.08 g/mol. Its IUPAC name is 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one.

Molecular Properties

Compound Name2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one
PubChem CID158323786
Molecular FormulaC75H81BBr4F3N9O12S2
Molecular Weight1752.08 g/mol
Exact Mass1747.22
IUPAC Name2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.CSC1=NCCOC1.Fc1c(Br)cccc1-c1cn2c(n1)COCC2.Fc1c(Br)cccc1-c1cn2c(n1)OCCC2.O=C(CBr)c1cccc(Br)c1F.O=C1CCCOC1.S=C1CCCOC1.[H]/N=C1\CCCOC1
InChIInChI=1S/C23H22BN3O4.2C12H10BrFN2O.C8H5Br2FO.C5H9NOS.C5H9NO.C5H8O2.C5H8OS/c1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;13-9-4-1-3-8(11(9)14)10-7-16-5-2-6-17-12(16)15-10;13-9-3-1-2-8(12(9)14)10-6-16-4-5-17-7-11(16)15-10;9-4-7(12)5-2-1-3-6(10)8(5)11;1-8-5-4-7-3-2-6-5;2*6-5-2-1-3-7-4-5;7-5-2-1-3-6-4-5/h2-13,26,29-30H,14-15H2,1H3;1,3-4,7H,2,5-6H2;1-3,6H,4-5,7H2;1-3H,4H2;2-4H2,1H3;6H,1-4H2;2*1-4H2/b;;;;;6-5+;;
InChIKeyGPDVAJWSETWOHT-IPXRSZIWSA-N
XLogP14.75
TPSA260.05 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001752.08
LogP ≤ 514.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-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

2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 159969681
2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;dihydrochloride
CID 162008569
2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride
CID 164978443
2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;morpholine-3-thione;morpholin-3-one;oxan-3-imine
CID 165045929

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one?
The IUPAC name of 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one (CID 158323786) is 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one.
What is the SMILES notation for 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one?
The canonical SMILES for 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.CSC1=NCCOC1.Fc1c(Br)cccc1-c1cn2c(n1)COCC2.Fc1c(Br)cccc1-c1cn2c(n1)OCCC2.O=C(CBr)c1cccc(Br)c1F.O=C1CCCOC1.S=C1CCCOC1.[H]/N=C1\CCCOC1.
What is the InChIKey of 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one?
The InChIKey is GPDVAJWSETWOHT-IPXRSZIWSA-N. The full InChI is InChI=1S/C23H22BN3O4.2C12H10BrFN2O.C8H5Br2FO.C5H9NOS.C5H9NO.C5H8O2.C5H8OS/c1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;13-9-4-1-3-8(11(9)14)10-7-16-5-2-6-17-12(16)15-10;13-9-3-1-2-8(12(9)14)10-6-16-4-5-17-7-11(16)15-10;9-4-7(12)5-2-1-3-6(10)8(5)11;1-8-5-4-7-3-2-6-5;2*6-5-2-1-3-7-4-5;7-5-2-1-3-6-4-5/h2-13,26,29-30H,14-15H2,1H3;1,3-4,7H,2,5-6H2;1-3,6H,4-5,7H2;1-3H,4H2;2-4H2,1H3;6H,1-4H2;2*1-4H2/b;;;;;6-5+;;.
What are the key properties of 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one?
2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one has a molecular weight of 1752.08 g/mol, XLogP of 14.75, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2-(3-bromo-2-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5-methylsulfanyl-3,6-dihydro-2H-1,4-oxazine;oxane-3-thione;oxan-3-imine;oxan-3-one is sourced from PubChem (CID 158323786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).