7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile

C37H35ClF2N6O2 — CID 171412655

About 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile (PubChem CID 171412655) has the molecular formula C37H35ClF2N6O2 and a molecular weight of 669.18 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile
• PubChem CID: 171412655
• Molecular Formula: C37H35ClF2N6O2
• Molecular Weight: 669.18 g/mol
• Exact Mass: 668.25
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-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(c4cccc5cccc(Cl)c45)C=CC23)CCN1C(=O)C=C
• InChI: InChI=1S/C37H35ClF2N6O2/c1-3-31(47)46-16-15-44(21-25(46)19-42-2)35-28-12-11-27(26-9-4-7-23-8-5-10-30(38)32(23)26)33(40)34(28)43-36(29(35)18-41)48-22-37-13-6-14-45(37)20-24(39)17-37/h3-5,7-12,24-25,28,34H,1,6,13-17,19-22H2/t24-,25+,28?,34?,37+/m1/s1
• InChIKey: AJQKKLJGJRESGH-LGNGSVNGSA-N
• XLogP: 6.13
• 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	669.18
LogP ≤ 5	6.13
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 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile (CID 171412655) is 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-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(c4cccc5cccc(Cl)c45)C=CC23)CCN1C(=O)C=C.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile?

The InChIKey is AJQKKLJGJRESGH-LGNGSVNGSA-N. The full InChI is InChI=1S/C37H35ClF2N6O2/c1-3-31(47)46-16-15-44(21-25(46)19-42-2)35-28-12-11-27(26-9-4-7-23-8-5-10-30(38)32(23)26)33(40)34(28)43-36(29(35)18-41)48-22-37-13-6-14-45(37)20-24(39)17-37/h3-5,7-12,24-25,28,34H,1,6,13-17,19-22H2/t24-,25+,28?,34?,37+/m1/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile?

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile has a molecular weight of 669.18 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 171412655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).