3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane]

C120H159BBrF3N12O14 — CID 163530317

About 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane]

3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane] (PubChem CID 163530317) has the molecular formula C120H159BBrF3N12O14 and a molecular weight of 2141.37 g/mol. Its IUPAC name is 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane].

Molecular Properties

• Compound Name: 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane]
• PubChem CID: 163530317
• Molecular Formula: C120H159BBrF3N12O14
• Molecular Weight: 2141.37 g/mol
• Exact Mass: 2139.13
• IUPAC Name: 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane]
• SMILES: CC(C)N1CC2(CCOCC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCN(c1cc(-c2ccc3c(c2)N(C(C)C)CC32CCOCC2)c(F)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(-c2ccc3c(c2)N(C(C)C)CC32CCOCC2)c(F)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(Br)c(F)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/2C38H49FN4O4.C23H29BrFN3O3.C21H32BNO3/c2*1-7-42(28-10-14-46-15-11-28)32-20-29(27-8-9-31-33(19-27)43(23(2)3)22-38(31)12-16-47-17-13-38)35(39)34(26(32)6)37(45)40-21-30-24(4)18-25(5)41-36(30)44;1-5-28(16-6-8-31-9-7-16)19-11-18(24)21(25)20(15(19)4)23(30)26-12-17-13(2)10-14(3)27-22(17)29;1-15(2)23-14-21(9-11-24-12-10-21)17-8-7-16(13-18(17)23)22-25-19(3,4)20(5,6)26-22/h2*8-9,18-20,23,28H,7,10-17,21-22H2,1-6H3,(H,40,45)(H,41,44);10-11,16H,5-9,12H2,1-4H3,(H,26,30)(H,27,29);7-8,13,15H,9-12,14H2,1-6H3
• InChIKey: DSKUEDMWRZPRKN-UHFFFAOYSA-N
• XLogP: 20.04
• TPSA: 279.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2141.37
LogP ≤ 5	20.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane]?

The IUPAC name of 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane] (CID 163530317) is 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane].

What is the SMILES notation for 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane]?

The canonical SMILES for 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane] is CC(C)N1CC2(CCOCC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCN(c1cc(-c2ccc3c(c2)N(C(C)C)CC32CCOCC2)c(F)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(-c2ccc3c(c2)N(C(C)C)CC32CCOCC2)c(F)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(Br)c(F)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane]?

The InChIKey is DSKUEDMWRZPRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H49FN4O4.C23H29BrFN3O3.C21H32BNO3/c2*1-7-42(28-10-14-46-15-11-28)32-20-29(27-8-9-31-33(19-27)43(23(2)3)22-38(31)12-16-47-17-13-38)35(39)34(26(32)6)37(45)40-21-30-24(4)18-25(5)41-36(30)44;1-5-28(16-6-8-31-9-7-16)19-11-18(24)21(25)20(15(19)4)23(30)26-12-17-13(2)10-14(3)27-22(17)29;1-15(2)23-14-21(9-11-24-12-10-21)17-8-7-16(13-18(17)23)22-25-19(3,4)20(5,6)26-22/h2*8-9,18-20,23,28H,7,10-17,21-22H2,1-6H3,(H,40,45)(H,41,44);10-11,16H,5-9,12H2,1-4H3,(H,26,30)(H,27,29);7-8,13,15H,9-12,14H2,1-6H3.

What are the key properties of 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane]?

3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane] has a molecular weight of 2141.37 g/mol, XLogP of 20.04, 24 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane] is sourced from PubChem (CID 163530317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).