(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C69H61BBr2Cl3F8N13O12 — CID 159755105

About (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 159755105) has the molecular formula C69H61BBr2Cl3F8N13O12 and a molecular weight of 1693.29 g/mol. Its IUPAC name is (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 159755105
• Molecular Formula: C69H61BBr2Cl3F8N13O12
• Molecular Weight: 1693.29 g/mol
• Exact Mass: 1689.20
• IUPAC Name: (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC1(C)OB(c2ccn[nH]2)OC1(C)C.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2[C@H](CF)COC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2[C@H](CF)COC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2[C@H](CO)COC1
• InChI: InChI=1S/C22H17ClF3N5O3.C19H14BrClF3N3O3.C19H15BrClF2N3O4.C9H15BN2O2/c23-22(25,26)34-15-3-1-13(2-4-15)28-21(32)12-7-16(17-5-6-27-30-17)20-18(8-12)29-19-11-33-10-14(9-24)31(19)20;20-14-5-10(6-15-17(14)27-12(7-22)8-29-9-16(27)26-15)18(28)25-11-1-3-13(4-2-11)30-19(21,23)24;20-14-5-10(6-15-17(14)26-12(7-27)8-29-9-16(26)25-15)18(28)24-11-1-3-13(4-2-11)30-19(21,22)23;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h1-8,14H,9-11H2,(H,27,30)(H,28,32);1-6,12H,7-9H2,(H,25,28);1-6,12,27H,7-9H2,(H,24,28);5-6H,1-4H3,(H,11,12)/t14-;2*12-;/m111./s1
• InChIKey: NEDUIXXVRAEHNZ-VRUQJWMQSA-N
• XLogP: 15.14
• TPSA: 292.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1693.29
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 159755105) is (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2ccn[nH]2)OC1(C)C.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2[C@H](CF)COC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2[C@H](CF)COC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2[C@H](CO)COC1.

What is the InChIKey of (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is NEDUIXXVRAEHNZ-VRUQJWMQSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3.C19H14BrClF3N3O3.C19H15BrClF2N3O4.C9H15BN2O2/c23-22(25,26)34-15-3-1-13(2-4-15)28-21(32)12-7-16(17-5-6-27-30-17)20-18(8-12)29-19-11-33-10-14(9-24)31(19)20;20-14-5-10(6-15-17(14)27-12(7-22)8-29-9-16(27)26-15)18(28)25-11-1-3-13(4-2-11)30-19(21,23)24;20-14-5-10(6-15-17(14)26-12(7-27)8-29-9-16(26)25-15)18(28)24-11-1-3-13(4-2-11)30-19(21,22)23;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h1-8,14H,9-11H2,(H,27,30)(H,28,32);1-6,12H,7-9H2,(H,25,28);1-6,12,27H,7-9H2,(H,24,28);5-6H,1-4H3,(H,11,12)/t14-;2*12-;/m111./s1.

What are the key properties of (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1693.29 g/mol, XLogP of 15.14, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 159755105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).