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-dihydroquinoline-3-carbonitrile

C37H39F3N6O2 — CID 171412850

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-dihydroquinoline-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-dihydroquinoline-3-carbonitrile (PubChem CID 171412850) has the molecular formula C37H39F3N6O2 and a molecular weight of 656.75 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-dihydroquinoline-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-dihydroquinoline-3-carbonitrile
• PubChem CID: 171412850
• Molecular Formula: C37H39F3N6O2
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.31
• 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-dihydroquinoline-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)C=CC23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C37H39F3N6O2/c1-23(38)36(47)46-16-15-44(21-26(46)19-42-2)34-30-12-11-29(28-10-5-8-24-7-3-4-9-27(24)28)32(40)33(30)43-35(31(34)18-41)48-22-37-13-6-14-45(37)20-25(39)17-37/h5,8,10-12,25-26,30,33H,1,3-4,6-7,9,13-17,19-22H2/t25-,26+,30?,33?,37+/m1/s1
• InChIKey: KWQAANXLPOHONU-IFFHBCMVSA-N
• XLogP: 5.50
• TPSA: 76.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-dihydroquinoline-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-dihydroquinoline-3-carbonitrile (CID 171412850) 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-dihydroquinoline-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-dihydroquinoline-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-dihydroquinoline-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)C=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-dihydroquinoline-3-carbonitrile?

The InChIKey is KWQAANXLPOHONU-IFFHBCMVSA-N. The full InChI is InChI=1S/C37H39F3N6O2/c1-23(38)36(47)46-16-15-44(21-26(46)19-42-2)34-30-12-11-29(28-10-5-8-24-7-3-4-9-27(24)28)32(40)33(30)43-35(31(34)18-41)48-22-37-13-6-14-45(37)20-25(39)17-37/h5,8,10-12,25-26,30,33H,1,3-4,6-7,9,13-17,19-22H2/t25-,26+,30?,33?,37+/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-dihydroquinoline-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-dihydroquinoline-3-carbonitrile has a molecular weight of 656.75 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 171412850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).