About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate (PubChem CID 10257553) has the molecular formula C34H29FN4O4
and a molecular weight of 576.63 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate.
Molecular Properties
| Compound Name | [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate |
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| PubChem CID | 10257553 |
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| Molecular Formula | C34H29FN4O4 |
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| Molecular Weight | 576.63 g/mol |
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| Exact Mass | 576.22 |
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| IUPAC Name | [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate |
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| SMILES | CN(C)NC(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2 |
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| InChI | InChI=1S/C34H29FN4O4/c1-38(2)37-34(41)43-31-26-14-9-19-36-29(26)32(42-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)28-27(31)21-39(33(28)40)20-22-15-17-25(35)18-16-22/h3-19,30H,20-21H2,1-2H3,(H,37,41) |
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| InChIKey | WVVVTRLJCXJIEH-UHFFFAOYSA-N |
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| XLogP | 6.26 |
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| TPSA | 84.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.63 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate (CID 10257553) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate is CN(C)NC(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate?
The InChIKey is WVVVTRLJCXJIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O4/c1-38(2)37-34(41)43-31-26-14-9-19-36-29(26)32(42-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)28-27(31)21-39(33(28)40)20-22-15-17-25(35)18-16-22/h3-19,30H,20-21H2,1-2H3,(H,37,41).
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate has a molecular weight of 576.63 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(dimethylamino)carbamate is sourced from PubChem (CID 10257553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).