8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile

C36H38F3N7O2 — CID 171413002

About 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile

8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile (PubChem CID 171413002) has the molecular formula C36H38F3N7O2 and a molecular weight of 657.74 g/mol. Its IUPAC name is 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile
• PubChem CID: 171413002
• Molecular Formula: C36H38F3N7O2
• Molecular Weight: 657.74 g/mol
• Exact Mass: 657.30
• IUPAC Name: 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile
• SMILES: [C-]#[N+]C[C@H]1CN(C2=C(C#N)C(OC[C@@]34CCCN3C[C@H](F)C4)=NC3C(F)=C(c4cccc5c4CCCC5)N=CC23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C36H38F3N7O2/c1-22(37)35(47)46-14-13-44(20-25(46)17-41-2)33-28(16-40)34(48-21-36-11-6-12-45(36)19-24(38)15-36)43-32-29(33)18-42-31(30(32)39)27-10-5-8-23-7-3-4-9-26(23)27/h5,8,10,18,24-25,29,32H,1,3-4,6-7,9,11-15,17,19-21H2/t24-,25+,29?,32?,36+/m1/s1
• InChIKey: PDGGDBILWQATTF-DRRSBYAUSA-N
• XLogP: 4.97
• TPSA: 88.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.74
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile?

The IUPAC name of 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile (CID 171413002) is 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile.

What is the SMILES notation for 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile?

The canonical SMILES for 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile is [C-]#[N+]C[C@H]1CN(C2=C(C#N)C(OC[C@@]34CCCN3C[C@H](F)C4)=NC3C(F)=C(c4cccc5c4CCCC5)N=CC23)CCN1C(=O)C(=C)F.

What is the InChIKey of 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile?

The InChIKey is PDGGDBILWQATTF-DRRSBYAUSA-N. The full InChI is InChI=1S/C36H38F3N7O2/c1-22(37)35(47)46-14-13-44(20-25(46)17-41-2)33-28(16-40)34(48-21-36-11-6-12-45(36)19-24(38)15-36)43-32-29(33)18-42-31(30(32)39)27-10-5-8-23-7-3-4-9-26(23)27/h5,8,10,18,24-25,29,32H,1,3-4,6-7,9,11-15,17,19-21H2/t24-,25+,29?,32?,36+/m1/s1.

What are the key properties of 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile?

8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile has a molecular weight of 657.74 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 171413002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).