6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid

C44H34BBrCl2F4N10O8 — CID 161011813

About 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid

6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid (PubChem CID 161011813) has the molecular formula C44H34BBrCl2F4N10O8 and a molecular weight of 1068.43 g/mol. Its IUPAC name is 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid.

Molecular Properties

• Compound Name: 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid
• PubChem CID: 161011813
• Molecular Formula: C44H34BBrCl2F4N10O8
• Molecular Weight: 1068.43 g/mol
• Exact Mass: 1066.12
• IUPAC Name: 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)nc1n2CCOC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2CCOC1.OB(O)c1cncnc1
• InChI: InChI=1S/C22H16ClF2N5O3.C18H13BrClF2N3O3.C4H5BN2O2/c23-22(24,25)33-16-3-1-15(2-4-16)28-21(31)13-7-17(14-9-26-12-27-10-14)20-18(8-13)29-19-11-32-6-5-30(19)20;19-13-7-10(8-14-16(13)25-5-6-27-9-15(25)24-14)17(26)23-11-1-3-12(4-2-11)28-18(20,21)22;8-5(9)4-1-6-3-7-2-4/h1-4,7-10,12H,5-6,11H2,(H,28,31);1-4,7-8H,5-6,9H2,(H,23,26);1-3,8-9H
• InChIKey: TXFIAWFOYDVUGU-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 222.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.43
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid?

The IUPAC name of 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid (CID 161011813) is 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid.

What is the SMILES notation for 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid?

The canonical SMILES for 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)nc1n2CCOC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2CCOC1.OB(O)c1cncnc1.

What is the InChIKey of 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid?

The InChIKey is TXFIAWFOYDVUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O3.C18H13BrClF2N3O3.C4H5BN2O2/c23-22(24,25)33-16-3-1-15(2-4-16)28-21(31)13-7-17(14-9-26-12-27-10-14)20-18(8-13)29-19-11-32-6-5-30(19)20;19-13-7-10(8-14-16(13)25-5-6-27-9-15(25)24-14)17(26)23-11-1-3-12(4-2-11)28-18(20,21)22;8-5(9)4-1-6-3-7-2-4/h1-4,7-10,12H,5-6,11H2,(H,28,31);1-4,7-8H,5-6,9H2,(H,23,26);1-3,8-9H.

What are the key properties of 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid?

6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid has a molecular weight of 1068.43 g/mol, XLogP of 7.35, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 161011813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).