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

C73H79BBr4F3N11O12S2 — CID 165045929

IUPAC2-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
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)COCC2.O=C(CBr)c1cccc(Br)c1F.O=C1COCCN1.S=C1COCCN1.[H]/N=C1\CCCOC1
InChIInChI=1S/C23H22BN3O4.2C12H10BrFN2O.C8H5Br2FO.C5H9NOS.C5H9NO.C4H7NO2.C4H7NOS/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;2*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;6-5-2-1-3-7-4-5;6-4-3-7-2-1-5-4;7-4-3-6-2-1-5-4/h2-13,26,29-30H,14-15H2,1H3;2*1-3,6H,4-5,7H2;1-3H,4H2;2-4H2,1H3;6H,1-4H2;1-3H2,(H,5,6);1-3H2,(H,5,7)/b;;;;;6-5+;;
InChIKeyOWVWTOUQVBLJBQ-IPXRSZIWSA-N
MW1754.06 g/mol
LogP12.03
Rot. Bonds11

About 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

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 (PubChem CID 165045929) has the molecular formula C73H79BBr4F3N11O12S2 and a molecular weight of 1754.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID165045929
Molecular FormulaC73H79BBr4F3N11O12S2
Molecular Weight1754.06 g/mol
Exact Mass1749.21
IUPAC Name2-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
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)COCC2.O=C(CBr)c1cccc(Br)c1F.O=C1COCCN1.S=C1COCCN1.[H]/N=C1\CCCOC1
InChIInChI=1S/C23H22BN3O4.2C12H10BrFN2O.C8H5Br2FO.C5H9NOS.C5H9NO.C4H7NO2.C4H7NOS/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;2*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;6-5-2-1-3-7-4-5;6-4-3-7-2-1-5-4;7-4-3-6-2-1-5-4/h2-13,26,29-30H,14-15H2,1H3;2*1-3,6H,4-5,7H2;1-3H,4H2;2-4H2,1H3;6H,1-4H2;1-3H2,(H,5,6);1-3H2,(H,5,7)/b;;;;;6-5+;;
InChIKeyOWVWTOUQVBLJBQ-IPXRSZIWSA-N
XLogP12.03
TPSA284.11 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001754.06
LogP ≤ 512.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)COCC2.O=C(CBr)c1cccc(Br)c1F.O=C1COCCN1.S=C1COCCN1.[H]/N=C1\CCCOC1.
What is the InChIKey of 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?
The InChIKey is OWVWTOUQVBLJBQ-IPXRSZIWSA-N. The full InChI is InChI=1S/C23H22BN3O4.2C12H10BrFN2O.C8H5Br2FO.C5H9NOS.C5H9NO.C4H7NO2.C4H7NOS/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;2*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;6-5-2-1-3-7-4-5;6-4-3-7-2-1-5-4;7-4-3-6-2-1-5-4/h2-13,26,29-30H,14-15H2,1H3;2*1-3,6H,4-5,7H2;1-3H,4H2;2-4H2,1H3;6H,1-4H2;1-3H2,(H,5,6);1-3H2,(H,5,7)/b;;;;;6-5+;;.
What are the key properties of 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?
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 has a molecular weight of 1754.06 g/mol, XLogP of 12.03, 11 rotatable bonds, 6 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;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 is sourced from PubChem (CID 165045929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).