1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C35H35F3N6O2 — CID 171412865

About 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171412865) has the molecular formula C35H35F3N6O2 and a molecular weight of 628.70 g/mol. Its IUPAC name is 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171412865
• Molecular Formula: C35H35F3N6O2
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.28
• IUPAC Name: 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(-c4cccc5c4[C@@H]4C[C@@H]4C5)c(F)cc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C35H35F3N6O2/c1-20(36)33(45)44-10-9-42(18-24(44)16-39-2)32-28-13-29(38)27(25-6-3-5-21-11-22-12-26(22)31(21)25)14-30(28)40-34(41-32)46-19-35-7-4-8-43(35)17-23(37)15-35/h3,5-6,13-14,22-24,26H,1,4,7-12,15-19H2/t22-,23+,24-,26+,35-/m0/s1
• InChIKey: MHAKJPAMBCATDP-DZJQKWCLSA-N
• XLogP: 5.47
• TPSA: 66.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	5.47
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 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 171412865) is 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(-c4cccc5c4[C@@H]4C[C@@H]4C5)c(F)cc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is MHAKJPAMBCATDP-DZJQKWCLSA-N. The full InChI is InChI=1S/C35H35F3N6O2/c1-20(36)33(45)44-10-9-42(18-24(44)16-39-2)32-28-13-29(38)27(25-6-3-5-21-11-22-12-26(22)31(21)25)14-30(28)40-34(41-32)46-19-35-7-4-8-43(35)17-23(37)15-35/h3,5-6,13-14,22-24,26H,1,4,7-12,15-19H2/t22-,23+,24-,26+,35-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 628.70 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171412865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).