(12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one

C36H42FN7O4 — CID 118910838

About (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one

(12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one (PubChem CID 118910838) has the molecular formula C36H42FN7O4 and a molecular weight of 655.78 g/mol. Its IUPAC name is (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one.

Molecular Properties

• Compound Name: (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one
• PubChem CID: 118910838
• Molecular Formula: C36H42FN7O4
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.33
• IUPAC Name: (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one
• SMILES: C=C1/C=C2/C(=O)N(c3cc(F)cc(-c4cc(Nc5ccc(N6CC7COCC(C6)N7)cn5)c(=O)n(C)c4)c3CO)CCN2CCCCC1
• InChI: InChI=1S/C36H42FN7O4/c1-23-6-4-3-5-9-42-10-11-44(36(47)33(42)12-23)32-15-25(37)14-29(30(32)20-45)24-13-31(35(46)41(2)17-24)40-34-8-7-28(16-38-34)43-18-26-21-48-22-27(19-43)39-26/h7-8,12-17,26-27,39,45H,1,3-6,9-11,18-22H2,2H3,(H,38,40)/b33-12-
• InChIKey: SZNYKFWZCQELOS-OHSLDDHESA-N
• XLogP: 3.66
• TPSA: 115.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one?

The IUPAC name of (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one (CID 118910838) is (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one.

What is the SMILES notation for (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one?

The canonical SMILES for (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one is C=C1/C=C2/C(=O)N(c3cc(F)cc(-c4cc(Nc5ccc(N6CC7COCC(C6)N7)cn5)c(=O)n(C)c4)c3CO)CCN2CCCCC1.

What is the InChIKey of (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one?

The InChIKey is SZNYKFWZCQELOS-OHSLDDHESA-N. The full InChI is InChI=1S/C36H42FN7O4/c1-23-6-4-3-5-9-42-10-11-44(36(47)33(42)12-23)32-15-25(37)14-29(30(32)20-45)24-13-31(35(46)41(2)17-24)40-34-8-7-28(16-38-34)43-18-26-21-48-22-27(19-43)39-26/h7-8,12-17,26-27,39,45H,1,3-6,9-11,18-22H2,2H3,(H,38,40)/b33-12-.

What are the key properties of (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one?

(12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one has a molecular weight of 655.78 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one is sourced from PubChem (CID 118910838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).