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

C40H60FN7O2 — CID 155336753

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

2-[(2R)-4-[(7S)-4-cyclooctyl-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336753) has the molecular formula C40H60FN7O2 and a molecular weight of 689.97 g/mol. Its IUPAC name is 2-[(2R)-4-[(7S)-4-cyclooctyl-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2R)-4-[(7S)-4-cyclooctyl-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336753
• Molecular Formula: C40H60FN7O2
• Molecular Weight: 689.97 g/mol
• Exact Mass: 689.48
• IUPAC Name: 2-[(2R)-4-[(7S)-4-cyclooctyl-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2(C3CCCCCCC3)NC(OC[C@H]3CCCN3C)NC3C[C@]4(CCC32)Cc2ccc(F)cc2N(C)C4)C[C@H]1CC#N
• InChI: InChI=1S/C40H60FN7O2/c1-4-37(49)48-22-21-47(26-32(48)17-19-42)40(30-11-8-6-5-7-9-12-30)34-16-18-39(24-29-14-15-31(41)23-36(29)46(3)28-39)25-35(34)43-38(44-40)50-27-33-13-10-20-45(33)2/h4,14-15,23,30,32-35,38,43-44H,1,5-13,16-18,20-22,24-28H2,2-3H3/t32-,33-,34?,35?,38?,39+,40?/m1/s1
• InChIKey: PHDZCQJODKWKPO-NEJZVDHNSA-N
• XLogP: 5.23
• TPSA: 87.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.97
LogP ≤ 5	5.23
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)-4-cyclooctyl-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2R)-4-[(7S)-4-cyclooctyl-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336753) is 2-[(2R)-4-[(7S)-4-cyclooctyl-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2R)-4-[(7S)-4-cyclooctyl-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2(C3CCCCCCC3)NC(OC[C@H]3CCCN3C)NC3C[C@]4(CCC32)Cc2ccc(F)cc2N(C)C4)C[C@H]1CC#N.

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

The InChIKey is PHDZCQJODKWKPO-NEJZVDHNSA-N. The full InChI is InChI=1S/C40H60FN7O2/c1-4-37(49)48-22-21-47(26-32(48)17-19-42)40(30-11-8-6-5-7-9-12-30)34-16-18-39(24-29-14-15-31(41)23-36(29)46(3)28-39)25-35(34)43-38(44-40)50-27-33-13-10-20-45(33)2/h4,14-15,23,30,32-35,38,43-44H,1,5-13,16-18,20-22,24-28H2,2-3H3/t32-,33-,34?,35?,38?,39+,40?/m1/s1.

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

2-[(2R)-4-[(7S)-4-cyclooctyl-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 689.97 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[(7S)-4-cyclooctyl-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).