2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile

C31H45FN6O2 — CID 155336156

About 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile

2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile (PubChem CID 155336156) has the molecular formula C31H45FN6O2 and a molecular weight of 552.74 g/mol. Its IUPAC name is 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336156
• Molecular Formula: C31H45FN6O2
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.36
• IUPAC Name: 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile
• SMILES: C=CCN1CCN(C2NC(OCC3CCCN3C)NC3C[C@@]4(CCC32)CC(F)c2ccccc2O4)CC1CC#N
• InChI: InChI=1S/C31H45FN6O2/c1-3-14-37-16-17-38(20-22(37)11-13-33)29-25-10-12-31(18-26(32)24-8-4-5-9-28(24)40-31)19-27(25)34-30(35-29)39-21-23-7-6-15-36(23)2/h3-5,8-9,22-23,25-27,29-30,34-35H,1,6-7,10-12,14-21H2,2H3/t22?,23?,25?,26?,27?,29?,30?,31-/m1/s1
• InChIKey: ZNQUJJOGCKXCKZ-OLGFVAPGSA-N
• XLogP: 3.39
• TPSA: 76.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile (CID 155336156) is 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile is C=CCN1CCN(C2NC(OCC3CCCN3C)NC3C[C@@]4(CCC32)CC(F)c2ccccc2O4)CC1CC#N.

What is the InChIKey of 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile?

The InChIKey is ZNQUJJOGCKXCKZ-OLGFVAPGSA-N. The full InChI is InChI=1S/C31H45FN6O2/c1-3-14-37-16-17-38(20-22(37)11-13-33)29-25-10-12-31(18-26(32)24-8-4-5-9-28(24)40-31)19-27(25)34-30(35-29)39-21-23-7-6-15-36(23)2/h3-5,8-9,22-23,25-27,29-30,34-35H,1,6-7,10-12,14-21H2,2H3/t22?,23?,25?,26?,27?,29?,30?,31-/m1/s1.

What are the key properties of 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile?

2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile has a molecular weight of 552.74 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-4'-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-enylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).