2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide

C22H26FN7O3 — CID 163685518

IUPAC2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide
SMILESCC(C)N1Cc2c(n(CC(=O)NC3(C)C=CC(F)=CN3)c3cc(C4CNC4)nn3c2=O)C1=O
InChIInChI=1S/C22H26FN7O3/c1-12(2)28-10-15-19(21(28)33)29(11-17(31)26-22(3)5-4-14(23)9-25-22)18-6-16(13-7-24-8-13)27-30(18)20(15)32/h4-6,9,12-13,24-25H,7-8,10-11H2,1-3H3,(H,26,31)
InChIKeyJONLGBLJIDXQRF-UHFFFAOYSA-N
MW455.49 g/mol
LogP0.35
Rot. Bonds5

About 2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide

2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide (PubChem CID 163685518) has the molecular formula C22H26FN7O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide.

Molecular Properties

Compound Name2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide
PubChem CID163685518
Molecular FormulaC22H26FN7O3
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC Name2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide
SMILESCC(C)N1Cc2c(n(CC(=O)NC3(C)C=CC(F)=CN3)c3cc(C4CNC4)nn3c2=O)C1=O
InChIInChI=1S/C22H26FN7O3/c1-12(2)28-10-15-19(21(28)33)29(11-17(31)26-22(3)5-4-14(23)9-25-22)18-6-16(13-7-24-8-13)27-30(18)20(15)32/h4-6,9,12-13,24-25H,7-8,10-11H2,1-3H3,(H,26,31)
InChIKeyJONLGBLJIDXQRF-UHFFFAOYSA-N
XLogP0.35
TPSA112.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide?
The IUPAC name of 2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide (CID 163685518) is 2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide.
What is the SMILES notation for 2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide?
The canonical SMILES for 2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide is CC(C)N1Cc2c(n(CC(=O)NC3(C)C=CC(F)=CN3)c3cc(C4CNC4)nn3c2=O)C1=O.
What is the InChIKey of 2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide?
The InChIKey is JONLGBLJIDXQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O3/c1-12(2)28-10-15-19(21(28)33)29(11-17(31)26-22(3)5-4-14(23)9-25-22)18-6-16(13-7-24-8-13)27-30(18)20(15)32/h4-6,9,12-13,24-25H,7-8,10-11H2,1-3H3,(H,26,31).
What are the key properties of 2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide?
2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide has a molecular weight of 455.49 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(azetidin-3-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-methyl-1H-pyridin-2-yl)acetamide is sourced from PubChem (CID 163685518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).