2-[(2R)-4-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C39H58FN7O2 — CID 155726732

About 2-[(2R)-4-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2R)-4-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726732) has the molecular formula C39H58FN7O2 and a molecular weight of 675.94 g/mol. Its IUPAC name is 2-[(2R)-4-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2R)-4-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155726732
• Molecular Formula: C39H58FN7O2
• Molecular Weight: 675.94 g/mol
• Exact Mass: 675.46
• IUPAC Name: 2-[(2R)-4-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2C3CC[C@]4(CC3NC(OC[C@H]3CCCN3C)N2C2CCCCCCC2)CN(C)c2cccc(F)c24)C[C@H]1CC#N
• InChI: InChI=1S/C39H58FN7O2/c1-4-35(48)46-23-22-45(25-29(46)18-20-41)37-31-17-19-39(27-44(3)34-16-10-15-32(40)36(34)39)24-33(31)42-38(49-26-30-14-11-21-43(30)2)47(37)28-12-8-6-5-7-9-13-28/h4,10,15-16,28-31,33,37-38,42H,1,5-9,11-14,17-19,21-27H2,2-3H3/t29-,30-,31?,33?,37?,38?,39+/m1/s1
• InChIKey: TULLGULLTAJGCA-PZZLGQSCSA-N
• XLogP: 5.03
• TPSA: 78.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.94
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2R)-4-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726732) is 2-[(2R)-4-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2R)-4-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2C3CC[C@]4(CC3NC(OC[C@H]3CCCN3C)N2C2CCCCCCC2)CN(C)c2cccc(F)c24)C[C@H]1CC#N.

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

The InChIKey is TULLGULLTAJGCA-PZZLGQSCSA-N. The full InChI is InChI=1S/C39H58FN7O2/c1-4-35(48)46-23-22-45(25-29(46)18-20-41)37-31-17-19-39(27-44(3)34-16-10-15-32(40)36(34)39)24-33(31)42-38(49-26-30-14-11-21-43(30)2)47(37)28-12-8-6-5-7-9-13-28/h4,10,15-16,28-31,33,37-38,42H,1,5-9,11-14,17-19,21-27H2,2-3H3/t29-,30-,31?,33?,37?,38?,39+/m1/s1.

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

2-[(2R)-4-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 675.94 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[(7R)-3-cyclooctyl-4'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,3'-2H-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).