2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H37ClF2N6O2 — CID 164853633

About 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 164853633) has the molecular formula C34H37ClF2N6O2 and a molecular weight of 635.16 g/mol. Its IUPAC name is 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 164853633
• Molecular Formula: C34H37ClF2N6O2
• Molecular Weight: 635.16 g/mol
• Exact Mass: 634.26
• IUPAC Name: 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CCC2(C=C(C)c4c(Cl)cccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H37ClF2N6O2/c1-21-15-33(26-5-3-6-27(35)29(21)26)10-7-25-28(17-33)39-32(45-20-34-9-4-12-42(34)18-23(37)16-34)40-30(25)41-13-14-43(31(44)22(2)36)24(19-41)8-11-38/h3,5-6,15,23-24H,2,4,7-10,12-14,16-20H2,1H3/t23-,24+,33?,34+/m1/s1
• InChIKey: FUBUMAZCOKILKO-KBMNHZABSA-N
• XLogP: 5.34
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.16
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 164853633) is 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CCC2(C=C(C)c4c(Cl)cccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is FUBUMAZCOKILKO-KBMNHZABSA-N. The full InChI is InChI=1S/C34H37ClF2N6O2/c1-21-15-33(26-5-3-6-27(35)29(21)26)10-7-25-28(17-33)39-32(45-20-34-9-4-12-42(34)18-23(37)16-34)40-30(25)41-13-14-43(31(44)22(2)36)24(19-41)8-11-38/h3,5-6,15,23-24H,2,4,7-10,12-14,16-20H2,1H3/t23-,24+,33?,34+/m1/s1.

What are the key properties of 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 635.16 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[4'-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 164853633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).