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

C33H36ClF3N6O2 — CID 168881039

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

2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 168881039) has the molecular formula C33H36ClF3N6O2 and a molecular weight of 641.14 g/mol. Its IUPAC name is 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 168881039
• Molecular Formula: C33H36ClF3N6O2
• Molecular Weight: 641.14 g/mol
• Exact Mass: 640.25
• IUPAC Name: 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-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)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)[C@H]3F)C[C@@H]1CC#N
• InChI: InChI=1S/C33H36ClF3N6O2/c1-20(35)30(44)43-15-14-41(18-22(43)8-12-38)29-24-7-11-33(10-6-23-25(33)4-2-5-26(23)34)28(37)27(24)39-31(40-29)45-19-32-9-3-13-42(32)17-21(36)16-32/h2,4-5,21-22,28H,1,3,6-11,13-19H2/t21-,22+,28+,32+,33-/m1/s1
• InChIKey: OYDKCGKDLHEDDP-KAEKKLFCSA-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	641.14
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-[(3S,8'R)-7-chloro-8'-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 168881039) is 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-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)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)[C@H]3F)C[C@@H]1CC#N.

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

The InChIKey is OYDKCGKDLHEDDP-KAEKKLFCSA-N. The full InChI is InChI=1S/C33H36ClF3N6O2/c1-20(35)30(44)43-15-14-41(18-22(43)8-12-38)29-24-7-11-33(10-6-23-25(33)4-2-5-26(23)34)28(37)27(24)39-31(40-29)45-19-32-9-3-13-42(32)17-21(36)16-32/h2,4-5,21-22,28H,1,3,6-11,13-19H2/t21-,22+,28+,32+,33-/m1/s1.

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

2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 641.14 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-[(3S,8'R)-7-chloro-8'-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 168881039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).