6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide

C36H31F2N7O2 — CID 78318399

IUPAC6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)nc2)oc2cc(N(C)C)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C36H31F2N7O2/c1-19-8-9-20(15-40-19)35-33(36(46)39-2)24-12-23(29(43(3)4)14-31(24)47-35)26-10-11-27-34(42-26)30-13-22-25(38)6-5-7-28(22)45(30)32(41-27)18-44-16-21(37)17-44/h5-15,21H,16-18H2,1-4H3,(H,39,46)
InChIKeyGSOQUCMUWNFIIO-UHFFFAOYSA-N
MW631.69 g/mol
LogP6.54
Rot. Bonds6

About 6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide

6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide (PubChem CID 78318399) has the molecular formula C36H31F2N7O2 and a molecular weight of 631.69 g/mol. Its IUPAC name is 6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide
PubChem CID78318399
Molecular FormulaC36H31F2N7O2
Molecular Weight631.69 g/mol
Exact Mass631.25
IUPAC Name6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)nc2)oc2cc(N(C)C)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C36H31F2N7O2/c1-19-8-9-20(15-40-19)35-33(36(46)39-2)24-12-23(29(43(3)4)14-31(24)47-35)26-10-11-27-34(42-26)30-13-22-25(38)6-5-7-28(22)45(30)32(41-27)18-44-16-21(37)17-44/h5-15,21H,16-18H2,1-4H3,(H,39,46)
InChIKeyGSOQUCMUWNFIIO-UHFFFAOYSA-N
XLogP6.54
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide (CID 78318399) is 6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)nc2)oc2cc(N(C)C)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of 6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide?
The InChIKey is GSOQUCMUWNFIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N7O2/c1-19-8-9-20(15-40-19)35-33(36(46)39-2)24-12-23(29(43(3)4)14-31(24)47-35)26-10-11-27-34(42-26)30-13-22-25(38)6-5-7-28(22)45(30)32(41-27)18-44-16-21(37)17-44/h5-15,21H,16-18H2,1-4H3,(H,39,46).
What are the key properties of 6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide?
6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide has a molecular weight of 631.69 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 78318399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).