1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane

C72H58BClF4N6O12 — CID 158052906

IUPAC1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc([N+](=O)[O-])cc2)OC1(C)C.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc([N+](=O)[O-])cc5)ncc34)c(F)c2)CC1.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Cl)ncc34)c(F)c2)CC1
InChIInChI=1S/C33H23F2N3O5.C27H19ClF2N2O3.C12H16BNO4/c34-23-6-1-20(2-7-23)16-31(39)33(12-13-33)32(40)17-21-3-10-30(26(35)15-21)43-29-11-14-36-28-18-27(37-19-25(28)29)22-4-8-24(9-5-22)38(41)42;28-26-14-21-19(15-32-26)22(7-10-31-21)35-23-6-3-17(11-20(23)30)13-25(34)27(8-9-27)24(33)12-16-1-4-18(29)5-2-16;1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h1-11,14-15,18-19H,12-13,16-17H2;1-7,10-11,14-15H,8-9,12-13H2;5-8H,1-4H3
InChIKeyFJRUIQGPLIHLLJ-UHFFFAOYSA-N
MW1321.54 g/mol
LogP14.93
Rot. Bonds20

About 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane

1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane (PubChem CID 158052906) has the molecular formula C72H58BClF4N6O12 and a molecular weight of 1321.54 g/mol. Its IUPAC name is 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
PubChem CID158052906
Molecular FormulaC72H58BClF4N6O12
Molecular Weight1321.54 g/mol
Exact Mass1320.38
IUPAC Name1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc([N+](=O)[O-])cc2)OC1(C)C.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc([N+](=O)[O-])cc5)ncc34)c(F)c2)CC1.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Cl)ncc34)c(F)c2)CC1
InChIInChI=1S/C33H23F2N3O5.C27H19ClF2N2O3.C12H16BNO4/c34-23-6-1-20(2-7-23)16-31(39)33(12-13-33)32(40)17-21-3-10-30(26(35)15-21)43-29-11-14-36-28-18-27(37-19-25(28)29)22-4-8-24(9-5-22)38(41)42;28-26-14-21-19(15-32-26)22(7-10-31-21)35-23-6-3-17(11-20(23)30)13-25(34)27(8-9-27)24(33)12-16-1-4-18(29)5-2-16;1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h1-11,14-15,18-19H,12-13,16-17H2;1-7,10-11,14-15H,8-9,12-13H2;5-8H,1-4H3
InChIKeyFJRUIQGPLIHLLJ-UHFFFAOYSA-N
XLogP14.93
TPSA243.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.54
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane?
The IUPAC name of 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane (CID 158052906) is 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc([N+](=O)[O-])cc2)OC1(C)C.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc([N+](=O)[O-])cc5)ncc34)c(F)c2)CC1.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Cl)ncc34)c(F)c2)CC1.
What is the InChIKey of 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane?
The InChIKey is FJRUIQGPLIHLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2N3O5.C27H19ClF2N2O3.C12H16BNO4/c34-23-6-1-20(2-7-23)16-31(39)33(12-13-33)32(40)17-21-3-10-30(26(35)15-21)43-29-11-14-36-28-18-27(37-19-25(28)29)22-4-8-24(9-5-22)38(41)42;28-26-14-21-19(15-32-26)22(7-10-31-21)35-23-6-3-17(11-20(23)30)13-25(34)27(8-9-27)24(33)12-16-1-4-18(29)5-2-16;1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h1-11,14-15,18-19H,12-13,16-17H2;1-7,10-11,14-15H,8-9,12-13H2;5-8H,1-4H3.
What are the key properties of 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane?
1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane has a molecular weight of 1321.54 g/mol, XLogP of 14.93, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(4-nitrophenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158052906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).