About 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146235077) has the molecular formula C32H32ClFN4O2
and a molecular weight of 559.09 g/mol. Its IUPAC name is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 146235077 |
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| Molecular Formula | C32H32ClFN4O2 |
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| Molecular Weight | 559.09 g/mol |
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| Exact Mass | 558.22 |
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| IUPAC Name | 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(COC)c(-c3ccccc3CCC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C32H32ClFN4O2/c1-4-10-21-11-6-7-12-22(21)29-27(20-40-3)35-32(38-17-15-37(16-18-38)28(39)5-2)24-19-25(33)30(36-31(24)29)23-13-8-9-14-26(23)34/h5-9,11-14,19H,2,4,10,15-18,20H2,1,3H3 |
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| InChIKey | SBXCBXSVIXBRKM-UHFFFAOYSA-N |
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| XLogP | 6.69 |
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| TPSA | 58.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.09 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-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-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (CID 146235077) is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(COC)c(-c3ccccc3CCC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SBXCBXSVIXBRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O2/c1-4-10-21-11-6-7-12-22(21)29-27(20-40-3)35-32(38-17-15-37(16-18-38)28(39)5-2)24-19-25(33)30(36-31(24)29)23-13-8-9-14-26(23)34/h5-9,11-14,19H,2,4,10,15-18,20H2,1,3H3.
What are the key properties of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 559.09 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).