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

C32H46FN7O2 — CID 155336448

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

2-[4-[(7S)-6'-fluoro-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336448) has the molecular formula C32H46FN7O2 and a molecular weight of 579.77 g/mol. Its IUPAC name is 2-[4-[(7S)-6'-fluoro-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7S)-6'-fluoro-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336448
• Molecular Formula: C32H46FN7O2
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.37
• IUPAC Name: 2-[4-[(7S)-6'-fluoro-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C[C@]4(CCC32)Cc2cc(F)ccc2N(C)C4)CC1CC#N
• InChI: InChI=1S/C32H46FN7O2/c1-4-29(41)40-15-14-39(19-24(40)10-12-34)30-26-9-11-32(17-22-16-23(33)7-8-28(22)38(3)21-32)18-27(26)35-31(36-30)42-20-25-6-5-13-37(25)2/h4,7-8,16,24-27,30-31,35-36H,1,5-6,9-11,13-15,17-21H2,2-3H3/t24?,25?,26?,27?,30?,31?,32-/m0/s1
• InChIKey: ZDTCXMHWQDLTBB-OKERUASLSA-N
• XLogP: 2.50
• TPSA: 87.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	2.50
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-[(7S)-6'-fluoro-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7S)-6'-fluoro-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336448) is 2-[4-[(7S)-6'-fluoro-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7S)-6'-fluoro-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C[C@]4(CCC32)Cc2cc(F)ccc2N(C)C4)CC1CC#N.

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

The InChIKey is ZDTCXMHWQDLTBB-OKERUASLSA-N. The full InChI is InChI=1S/C32H46FN7O2/c1-4-29(41)40-15-14-39(19-24(40)10-12-34)30-26-9-11-32(17-22-16-23(33)7-8-28(22)38(3)21-32)18-27(26)35-31(36-30)42-20-25-6-5-13-37(25)2/h4,7-8,16,24-27,30-31,35-36H,1,5-6,9-11,13-15,17-21H2,2-3H3/t24?,25?,26?,27?,30?,31?,32-/m0/s1.

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

2-[4-[(7S)-6'-fluoro-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 579.77 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-6'-fluoro-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).