(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile

C21H20FN5O2 — CID 56945119

About (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile

(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile (PubChem CID 56945119) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile.

Molecular Properties

• Compound Name: (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile
• PubChem CID: 56945119
• Molecular Formula: C21H20FN5O2
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.16
• IUPAC Name: (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile
• SMILES: C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23
• InChI: InChI=1S/C21H20FN5O2/c1-12-11-29-21-18(26-8-4-6-14-5-2-3-7-25-14)16(22)17(24)15-19(21)27(12)10-13(9-23)20(15)28/h2-3,5,7,10,12,26H,4,6,8,11,24H2,1H3/t12-/m0/s1
• InChIKey: ZGPDFKYQHBHSHB-LBPRGKRZSA-N
• XLogP: 2.99
• TPSA: 105.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile?

The IUPAC name of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile (CID 56945119) is (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile.

What is the SMILES notation for (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile?

The canonical SMILES for (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile is C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23.

What is the InChIKey of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile?

The InChIKey is ZGPDFKYQHBHSHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-12-11-29-21-18(26-8-4-6-14-5-2-3-7-25-14)16(22)17(24)15-19(21)27(12)10-13(9-23)20(15)28/h2-3,5,7,10,12,26H,4,6,8,11,24H2,1H3/t12-/m0/s1.

What are the key properties of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile?

(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile has a molecular weight of 393.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile is sourced from PubChem (CID 56945119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).