About (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(2-fluorophenyl)-2-oxoazepane-1-carboxamide
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(2-fluorophenyl)-2-oxoazepane-1-carboxamide (PubChem CID 10053372) 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-(2-fluorophenyl)-2-oxoazepane-1-carboxamide.
Molecular Properties
| Compound Name | (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(2-fluorophenyl)-2-oxoazepane-1-carboxamide |
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| PubChem CID | 10053372 |
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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-(2-fluorophenyl)-2-oxoazepane-1-carboxamide |
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| SMILES | Nc1cc(N2CCN(C(=O)N[C@H]3CCCCN(C(=O)Nc4ccccc4F)C3=O)CC2)c2ccc(Cl)cc2n1 |
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| InChI | InChI=1S/C27H29ClFN7O3/c28-17-8-9-18-22(15-17)31-24(30)16-23(18)34-11-13-35(14-12-34)26(38)33-21-7-3-4-10-36(25(21)37)27(39)32-20-6-2-1-5-19(20)29/h1-2,5-6,8-9,15-16,21H,3-4,7,10-14H2,(H2,30,31)(H,32,39)(H,33,38)/t21-/m0/s1 |
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| InChIKey | WVQXNOFEWAFUDY-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 |
|---|
| 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-(2-fluorophenyl)-2-oxoazepane-1-carboxamide?
The IUPAC name of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(2-fluorophenyl)-2-oxoazepane-1-carboxamide (CID 10053372) is (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(2-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-(2-fluorophenyl)-2-oxoazepane-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(2-fluorophenyl)-2-oxoazepane-1-carboxamide is Nc1cc(N2CCN(C(=O)N[C@H]3CCCCN(C(=O)Nc4ccccc4F)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-(2-fluorophenyl)-2-oxoazepane-1-carboxamide?
The InChIKey is WVQXNOFEWAFUDY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29ClFN7O3/c28-17-8-9-18-22(15-17)31-24(30)16-23(18)34-11-13-35(14-12-34)26(38)33-21-7-3-4-10-36(25(21)37)27(39)32-20-6-2-1-5-19(20)29/h1-2,5-6,8-9,15-16,21H,3-4,7,10-14H2,(H2,30,31)(H,32,39)(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-(2-fluorophenyl)-2-oxoazepane-1-carboxamide?
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(2-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-(2-fluorophenyl)-2-oxoazepane-1-carboxamide is sourced from PubChem (CID 10053372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).