5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one

C58H62BBrF4N10O10 — CID 167701106

IUPAC5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CC(F)(F)C4)c([N+](=O)[O-])c3)cc21.CN1C(=O)C2(CCC2)c2c1cnc1ccc(B3OC(C)(C)C(C)(C)O3)cc21.O=[N+]([O-])c1cc(Br)cnc1OCCCN1CC(F)(F)C1
InChIInChI=1S/C26H25F2N5O4.C21H25BN2O3.C11H12BrF2N3O3/c1-31-21-13-29-19-5-4-16(10-18(19)22(21)25(24(31)34)6-2-7-25)17-11-20(33(35)36)23(30-12-17)37-9-3-8-32-14-26(27,28)15-32;1-19(2)20(3,4)27-22(26-19)13-7-8-15-14(11-13)17-16(12-23-15)24(5)18(25)21(17)9-6-10-21;12-8-4-9(17(18)19)10(15-5-8)20-3-1-2-16-6-11(13,14)7-16/h4-5,10-13H,2-3,6-9,14-15H2,1H3;7-8,11-12H,6,9-10H2,1-5H3;4-5H,1-3,6-7H2
InChIKeyYKBKWXYBTNIJFG-UHFFFAOYSA-N
MW1225.90 g/mol
LogP9.73
Rot. Bonds14

About 5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one

5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 167701106) has the molecular formula C58H62BBrF4N10O10 and a molecular weight of 1225.90 g/mol. Its IUPAC name is 5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID167701106
Molecular FormulaC58H62BBrF4N10O10
Molecular Weight1225.90 g/mol
Exact Mass1224.39
IUPAC Name5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CC(F)(F)C4)c([N+](=O)[O-])c3)cc21.CN1C(=O)C2(CCC2)c2c1cnc1ccc(B3OC(C)(C)C(C)(C)O3)cc21.O=[N+]([O-])c1cc(Br)cnc1OCCCN1CC(F)(F)C1
InChIInChI=1S/C26H25F2N5O4.C21H25BN2O3.C11H12BrF2N3O3/c1-31-21-13-29-19-5-4-16(10-18(19)22(21)25(24(31)34)6-2-7-25)17-11-20(33(35)36)23(30-12-17)37-9-3-8-32-14-26(27,28)15-32;1-19(2)20(3,4)27-22(26-19)13-7-8-15-14(11-13)17-16(12-23-15)24(5)18(25)21(17)9-6-10-21;12-8-4-9(17(18)19)10(15-5-8)20-3-1-2-16-6-11(13,14)7-16/h4-5,10-13H,2-3,6-9,14-15H2,1H3;7-8,11-12H,6,9-10H2,1-5H3;4-5H,1-3,6-7H2
InChIKeyYKBKWXYBTNIJFG-UHFFFAOYSA-N
XLogP9.73
TPSA221.86 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.90
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 167701106) is 5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one is CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CC(F)(F)C4)c([N+](=O)[O-])c3)cc21.CN1C(=O)C2(CCC2)c2c1cnc1ccc(B3OC(C)(C)C(C)(C)O3)cc21.O=[N+]([O-])c1cc(Br)cnc1OCCCN1CC(F)(F)C1.
What is the InChIKey of 5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is YKBKWXYBTNIJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4.C21H25BN2O3.C11H12BrF2N3O3/c1-31-21-13-29-19-5-4-16(10-18(19)22(21)25(24(31)34)6-2-7-25)17-11-20(33(35)36)23(30-12-17)37-9-3-8-32-14-26(27,28)15-32;1-19(2)20(3,4)27-22(26-19)13-7-8-15-14(11-13)17-16(12-23-15)24(5)18(25)21(17)9-6-10-21;12-8-4-9(17(18)19)10(15-5-8)20-3-1-2-16-6-11(13,14)7-16/h4-5,10-13H,2-3,6-9,14-15H2,1H3;7-8,11-12H,6,9-10H2,1-5H3;4-5H,1-3,6-7H2.
What are the key properties of 5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 1225.90 g/mol, XLogP of 9.73, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 167701106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).