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

C31H30F2N6O5 — CID 169153104

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

6,7-difluoro-11-[[2-(2-methoxy-4-pyridinyl)ethyl-[1-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 169153104) has the molecular formula C31H30F2N6O5 and a molecular weight of 604.61 g/mol. Its IUPAC name is 6,7-difluoro-11-[[2-(2-methoxy-4-pyridinyl)ethyl-[1-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

• Compound Name: 6,7-difluoro-11-[[2-(2-methoxy-4-pyridinyl)ethyl-[1-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
• PubChem CID: 169153104
• Molecular Formula: C31H30F2N6O5
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.22
• IUPAC Name: 6,7-difluoro-11-[[2-(2-methoxy-4-pyridinyl)ethyl-[1-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
• SMILES: COc1cc(CCN(Cc2cn3c4c(c(F)c(F)cc4c2=O)OCC3C)C2=CCCN(c3ccc([N+](=O)[O-])nc3)C2)ccn1
• InChI: InChI=1S/C31H30F2N6O5/c1-19-18-44-31-28(33)25(32)13-24-29(31)38(19)16-21(30(24)40)15-37(11-8-20-7-9-34-27(12-20)43-2)23-4-3-10-36(17-23)22-5-6-26(35-14-22)39(41)42/h4-7,9,12-14,16,19H,3,8,10-11,15,17-18H2,1-2H3
• InChIKey: XDKIFWMSPZCLRE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 115.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6,7-difluoro-11-[[2-(2-methoxy-4-pyridinyl)ethyl-[1-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 169153104) is 6,7-difluoro-11-[[2-(2-methoxy-4-pyridinyl)ethyl-[1-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]amino]methyl]-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 6,7-difluoro-11-[[2-(2-methoxy-4-pyridinyl)ethyl-[1-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

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

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

The InChIKey is XDKIFWMSPZCLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O5/c1-19-18-44-31-28(33)25(32)13-24-29(31)38(19)16-21(30(24)40)15-37(11-8-20-7-9-34-27(12-20)43-2)23-4-3-10-36(17-23)22-5-6-26(35-14-22)39(41)42/h4-7,9,12-14,16,19H,3,8,10-11,15,17-18H2,1-2H3.

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

6,7-difluoro-11-[[2-(2-methoxy-4-pyridinyl)ethyl-[1-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]amino]methyl]-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 604.61 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-difluoro-11-[[2-(2-methoxy-4-pyridinyl)ethyl-[1-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]amino]methyl]-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 169153104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).