About (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide (PubChem CID 10392893) has the molecular formula C27H29ClFN7O3
and a molecular weight of 554.03 g/mol. Its IUPAC name is (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide.
Molecular Properties
| Compound Name | (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide |
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| PubChem CID | 10392893 |
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| Molecular Formula | C27H29ClFN7O3 |
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| Molecular Weight | 554.03 g/mol |
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| Exact Mass | 553.20 |
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| IUPAC Name | (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide |
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| SMILES | Nc1cc(N2CCN(C(=O)N[C@H]3CCCCN(C(=O)Nc4cccc(F)c4)C3=O)CC2)c2ccc(Cl)cc2n1 |
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| InChI | InChI=1S/C27H29ClFN7O3/c28-17-7-8-20-22(14-17)32-24(30)16-23(20)34-10-12-35(13-11-34)26(38)33-21-6-1-2-9-36(25(21)37)27(39)31-19-5-3-4-18(29)15-19/h3-5,7-8,14-16,21H,1-2,6,9-13H2,(H2,30,32)(H,31,39)(H,33,38)/t21-/m0/s1 |
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| InChIKey | ZLHKZYPIYSCXLS-NRFANRHFSA-N |
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| XLogP | 4.05 |
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| TPSA | 123.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.03 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide?
The IUPAC name of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide (CID 10392893) is (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide.
What is the SMILES notation for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide is Nc1cc(N2CCN(C(=O)N[C@H]3CCCCN(C(=O)Nc4cccc(F)c4)C3=O)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide?
The InChIKey is ZLHKZYPIYSCXLS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29ClFN7O3/c28-17-7-8-20-22(14-17)32-24(30)16-23(20)34-10-12-35(13-11-34)26(38)33-21-6-1-2-9-36(25(21)37)27(39)31-19-5-3-4-18(29)15-19/h3-5,7-8,14-16,21H,1-2,6,9-13H2,(H2,30,32)(H,31,39)(H,33,38)/t21-/m0/s1.
What are the key properties of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide?
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide has a molecular weight of 554.03 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(3-fluorophenyl)-2-oxoazepane-1-carboxamide is sourced from PubChem (CID 10392893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).