11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C37H37FN6O3 — CID 169153331

About 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 169153331) has the molecular formula C37H37FN6O3 and a molecular weight of 632.74 g/mol. Its IUPAC name is 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

• Compound Name: 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
• PubChem CID: 169153331
• Molecular Formula: C37H37FN6O3
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.29
• IUPAC Name: 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
• SMILES: COc1cc(CN(Cc2cn3c4c(c(Cc5ccccc5)c(F)cc4c2=O)OCC3C)C2=CCCN(c3ccc(N)nc3)C2)ccn1
• InChI: InChI=1S/C37H37FN6O3/c1-24-23-47-37-30(15-25-7-4-3-5-8-25)32(38)17-31-35(37)44(24)21-27(36(31)45)20-43(19-26-12-13-40-34(16-26)46-2)29-9-6-14-42(22-29)28-10-11-33(39)41-18-28/h3-5,7-13,16-18,21,24H,6,14-15,19-20,22-23H2,1-2H3,(H2,39,41)
• InChIKey: UIEQDNGWRSBPOE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

The IUPAC name of 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 169153331) is 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

What is the SMILES notation for 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

The canonical SMILES for 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is COc1cc(CN(Cc2cn3c4c(c(Cc5ccccc5)c(F)cc4c2=O)OCC3C)C2=CCCN(c3ccc(N)nc3)C2)ccn1.

What is the InChIKey of 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

The InChIKey is UIEQDNGWRSBPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O3/c1-24-23-47-37-30(15-25-7-4-3-5-8-25)32(38)17-31-35(37)44(24)21-27(36(31)45)20-43(19-26-12-13-40-34(16-26)46-2)29-9-6-14-42(22-29)28-10-11-33(39)41-18-28/h3-5,7-13,16-18,21,24H,6,14-15,19-20,22-23H2,1-2H3,(H2,39,41).

What are the key properties of 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 632.74 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 169153331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).