About 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one
1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171582312) has the molecular formula C29H30FN5O3
and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 171582312 |
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| Molecular Formula | C29H30FN5O3 |
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| Molecular Weight | 515.59 g/mol |
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| Exact Mass | 515.23 |
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| IUPAC Name | 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4F)c4ccoc4c23)CC1 |
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| InChI | InChI=1S/C29H30FN5O3/c1-3-25(36)34-12-14-35(15-13-34)28-26-24(31-29(32-28)38-18-19-7-6-11-33(19)2)17-22(21-10-16-37-27(21)26)20-8-4-5-9-23(20)30/h3-5,8-10,16-17,19H,1,6-7,11-15,18H2,2H3/t19-/m0/s1 |
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| InChIKey | ZQSNCNYIUFVAOF-IBGZPJMESA-N |
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| XLogP | 4.49 |
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| TPSA | 74.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.59 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one (CID 171582312) is 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4F)c4ccoc4c23)CC1.
What is the InChIKey of 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZQSNCNYIUFVAOF-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-3-25(36)34-12-14-35(15-13-34)28-26-24(31-29(32-28)38-18-19-7-6-11-33(19)2)17-22(21-10-16-37-27(21)26)20-8-4-5-9-23(20)30/h3-5,8-10,16-17,19H,1,6-7,11-15,18H2,2H3/t19-/m0/s1.
What are the key properties of 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 515.59 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171582312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).