11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide

C30H36BFN4O8 — CID 172632627

IUPAC11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide
SMILESCOc1cccc(F)c1CNC(=O)C1(C)COc2c(oc3cc(B4OC(C)(C)C(C)(C)O4)cnc23)C(=O)N1CC(=O)N(C)C
InChIInChI=1S/C30H36BFN4O8/c1-28(2)29(3,4)44-31(43-28)17-12-21-23(33-13-17)24-25(42-21)26(38)36(15-22(37)35(6)7)30(5,16-41-24)27(39)34-14-18-19(32)10-9-11-20(18)40-8/h9-13H,14-16H2,1-8H3,(H,34,39)
InChIKeyLJQURAMGGARDJJ-UHFFFAOYSA-N
MW610.45 g/mol
LogP2.27
Rot. Bonds7

About 11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide

11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide (PubChem CID 172632627) has the molecular formula C30H36BFN4O8 and a molecular weight of 610.45 g/mol. Its IUPAC name is 11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide.

Molecular Properties

Compound Name11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide
PubChem CID172632627
Molecular FormulaC30H36BFN4O8
Molecular Weight610.45 g/mol
Exact Mass610.26
IUPAC Name11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide
SMILESCOc1cccc(F)c1CNC(=O)C1(C)COc2c(oc3cc(B4OC(C)(C)C(C)(C)O4)cnc23)C(=O)N1CC(=O)N(C)C
InChIInChI=1S/C30H36BFN4O8/c1-28(2)29(3,4)44-31(43-28)17-12-21-23(33-13-17)24-25(42-21)26(38)36(15-22(37)35(6)7)30(5,16-41-24)27(39)34-14-18-19(32)10-9-11-20(18)40-8/h9-13H,14-16H2,1-8H3,(H,34,39)
InChIKeyLJQURAMGGARDJJ-UHFFFAOYSA-N
XLogP2.27
TPSA132.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide?
The IUPAC name of 11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide (CID 172632627) is 11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide.
What is the SMILES notation for 11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide?
The canonical SMILES for 11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide is COc1cccc(F)c1CNC(=O)C1(C)COc2c(oc3cc(B4OC(C)(C)C(C)(C)O4)cnc23)C(=O)N1CC(=O)N(C)C.
What is the InChIKey of 11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide?
The InChIKey is LJQURAMGGARDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BFN4O8/c1-28(2)29(3,4)44-31(43-28)17-12-21-23(33-13-17)24-25(42-21)26(38)36(15-22(37)35(6)7)30(5,16-41-24)27(39)34-14-18-19(32)10-9-11-20(18)40-8/h9-13H,14-16H2,1-8H3,(H,34,39).
What are the key properties of 11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide?
11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide has a molecular weight of 610.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(dimethylamino)-2-oxoethyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]-12-methyl-10-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxamide is sourced from PubChem (CID 172632627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).