4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol

C90H92BBr3F4N6O15 — CID 161018321

About 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol

4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol (PubChem CID 161018321) has the molecular formula C90H92BBr3F4N6O15 and a molecular weight of 1824.27 g/mol. Its IUPAC name is 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol.

Molecular Properties

• Compound Name: 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol
• PubChem CID: 161018321
• Molecular Formula: C90H92BBr3F4N6O15
• Molecular Weight: 1824.27 g/mol
• Exact Mass: 1820.42
• IUPAC Name: 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol
• SMILES: COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(OC[C@@H]4CCCO4)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Fc1cc(OC[C@@H]2CCCO2)ccc1Br.Fc1cc(OC[C@@H]2CCCO2)ccc1Br.OC[C@@H]1CCCO1.Oc1ccc(Br)c(F)c1
• InChI: InChI=1S/C34H32FN3O4.C23H22BN3O4.2C11H12BrFO2.C6H4BrFO.C5H10O2/c1-40-34(39)29-19-36-33(38(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24)32-28(29)18-31(37-32)27-15-14-25(17-30(27)35)42-22-26-13-8-16-41-26;1-31-23(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*12-10-4-3-8(6-11(10)13)15-7-9-2-1-5-14-9;7-5-2-1-4(9)3-6(5)8;6-4-5-2-1-3-7-5/h2-7,9-12,14-15,17-19,26,37H,8,13,16,20-22H2,1H3;2-13,26,29-30H,14-15H2,1H3;2*3-4,6,9H,1-2,5,7H2;1-3,9H;5-6H,1-4H2/t26-;;2*9-;;5-/m0.00.0/s1
• InChIKey: TYAFWPMLLOAGGC-MZMVMJCXSA-N
• XLogP: 17.90
• TPSA: 261.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1824.27
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol?

The IUPAC name of 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol (CID 161018321) is 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol.

What is the SMILES notation for 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol?

The canonical SMILES for 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(OC[C@@H]4CCCO4)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Fc1cc(OC[C@@H]2CCCO2)ccc1Br.Fc1cc(OC[C@@H]2CCCO2)ccc1Br.OC[C@@H]1CCCO1.Oc1ccc(Br)c(F)c1.

What is the InChIKey of 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol?

The InChIKey is TYAFWPMLLOAGGC-MZMVMJCXSA-N. The full InChI is InChI=1S/C34H32FN3O4.C23H22BN3O4.2C11H12BrFO2.C6H4BrFO.C5H10O2/c1-40-34(39)29-19-36-33(38(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24)32-28(29)18-31(37-32)27-15-14-25(17-30(27)35)42-22-26-13-8-16-41-26;1-31-23(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*12-10-4-3-8(6-11(10)13)15-7-9-2-1-5-14-9;7-5-2-1-4(9)3-6(5)8;6-4-5-2-1-3-7-5/h2-7,9-12,14-15,17-19,26,37H,8,13,16,20-22H2,1H3;2-13,26,29-30H,14-15H2,1H3;2*3-4,6,9H,1-2,5,7H2;1-3,9H;5-6H,1-4H2/t26-;;2*9-;;5-/m0.00.0/s1.

What are the key properties of 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol?

4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol has a molecular weight of 1824.27 g/mol, XLogP of 17.90, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol is sourced from PubChem (CID 161018321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).