(1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol

C25H31FN3O2P — CID 121290937

About (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol

(1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol (PubChem CID 121290937) has the molecular formula C25H31FN3O2P and a molecular weight of 455.51 g/mol. Its IUPAC name is (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol.

Molecular Properties

• Compound Name: (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol
• PubChem CID: 121290937
• Molecular Formula: C25H31FN3O2P
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.21
• IUPAC Name: (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol
• SMILES: C=C1C[C@]2(O)CC1(F)[C@@H](C)[C@H](/C=C/c1ccc(-c3cccnc3OC)cn1)C2C(C)NP
• InChI: InChI=1S/C25H31FN3O2P/c1-15-12-24(30)14-25(15,26)16(2)20(22(24)17(3)29-32)10-9-19-8-7-18(13-28-19)21-6-5-11-27-23(21)31-4/h5-11,13,16-17,20,22,29-30H,1,12,14,32H2,2-4H3/b10-9+/t16-,17?,20-,22?,24-,25?/m0/s1
• InChIKey: BFXDVFQKJWBKCR-KFIQIKKSSA-N
• XLogP: 4.61
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol?

The IUPAC name of (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol (CID 121290937) is (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol.

What is the SMILES notation for (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol?

The canonical SMILES for (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol is C=C1C[C@]2(O)CC1(F)[C@@H](C)[C@H](/C=C/c1ccc(-c3cccnc3OC)cn1)C2C(C)NP.

What is the InChIKey of (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol?

The InChIKey is BFXDVFQKJWBKCR-KFIQIKKSSA-N. The full InChI is InChI=1S/C25H31FN3O2P/c1-15-12-24(30)14-25(15,26)16(2)20(22(24)17(3)29-32)10-9-19-8-7-18(13-28-19)21-6-5-11-27-23(21)31-4/h5-11,13,16-17,20,22,29-30H,1,12,14,32H2,2-4H3/b10-9+/t16-,17?,20-,22?,24-,25?/m0/s1.

What are the key properties of (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol?

(1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol has a molecular weight of 455.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol is sourced from PubChem (CID 121290937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).