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

C31H43FN6O3 — CID 155336622

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

2-[4-[(7R)-6'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336622) has the molecular formula C31H43FN6O3 and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-[4-[(7R)-6'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7R)-6'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336622
• Molecular Formula: C31H43FN6O3
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.34
• IUPAC Name: 2-[4-[(7R)-6'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C[C@]4(CCc5cc(F)ccc5O4)CCC32)CC1CC#N
• InChI: InChI=1S/C31H43FN6O3/c1-3-28(39)38-16-15-37(19-23(38)10-13-33)29-25-9-12-31(11-8-21-17-22(32)6-7-27(21)41-31)18-26(25)34-30(35-29)40-20-24-5-4-14-36(24)2/h3,6-7,17,23-26,29-30,34-35H,1,4-5,8-12,14-16,18-20H2,2H3/t23?,24?,25?,26?,29?,30?,31-/m0/s1
• InChIKey: QHJPWCRCYNKRKR-PYVYBMIBSA-N
• XLogP: 2.58
• TPSA: 93.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	2.58
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-[4-[(7R)-6'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7R)-6'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336622) is 2-[4-[(7R)-6'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7R)-6'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C[C@]4(CCc5cc(F)ccc5O4)CCC32)CC1CC#N.

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

The InChIKey is QHJPWCRCYNKRKR-PYVYBMIBSA-N. The full InChI is InChI=1S/C31H43FN6O3/c1-3-28(39)38-16-15-37(19-23(38)10-13-33)29-25-9-12-31(11-8-21-17-22(32)6-7-27(21)41-31)18-26(25)34-30(35-29)40-20-24-5-4-14-36(24)2/h3,6-7,17,23-26,29-30,34-35H,1,4-5,8-12,14-16,18-20H2,2H3/t23?,24?,25?,26?,29?,30?,31-/m0/s1.

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

2-[4-[(7R)-6'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 566.72 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-6'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).