2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H44FN7O3 — CID 155336166

About 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336166) has the molecular formula C32H44FN7O3 and a molecular weight of 593.75 g/mol. Its IUPAC name is 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336166
• Molecular Formula: C32H44FN7O3
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.35
• IUPAC Name: 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OC[C@H]3CCCN3C)NC3C[C@]4(CCC32)Cc2ccc(F)cc2N(C)C4=O)C[C@H]1CC#N
• InChI: InChI=1S/C32H44FN7O3/c1-4-28(41)40-15-14-39(19-23(40)10-12-34)29-25-9-11-32(17-21-7-8-22(33)16-27(21)38(3)30(32)42)18-26(25)35-31(36-29)43-20-24-6-5-13-37(24)2/h4,7-8,16,23-26,29,31,35-36H,1,5-6,9-11,13-15,17-20H2,2-3H3/t23-,24-,25?,26?,29?,31?,32+/m1/s1
• InChIKey: ILYQVOYSCZIOIE-WAZXBSDMSA-N
• XLogP: 2.03
• TPSA: 104.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336166) is 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OC[C@H]3CCCN3C)NC3C[C@]4(CCC32)Cc2ccc(F)cc2N(C)C4=O)C[C@H]1CC#N.

What is the InChIKey of 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is ILYQVOYSCZIOIE-WAZXBSDMSA-N. The full InChI is InChI=1S/C32H44FN7O3/c1-4-28(41)40-15-14-39(19-23(40)10-12-34)29-25-9-11-32(17-21-7-8-22(33)16-27(21)38(3)30(32)42)18-26(25)35-31(36-29)43-20-24-6-5-13-37(24)2/h4,7-8,16,23-26,29,31,35-36H,1,5-6,9-11,13-15,17-20H2,2-3H3/t23-,24-,25?,26?,29?,31?,32+/m1/s1.

What are the key properties of 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 593.75 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).