(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione
C29H37FN8O2 — CID 154970361
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione
SMILESCN1CCNC(=O)CNCC(C)(c2ccc(F)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIInChI=1S/C29H37FN8O2/c1-29(20-7-9-21(30)10-8-20)19-31-18-26(39)32-11-15-35(2)27-17-24(36-12-5-13-36)33-25-16-22(34-38(25)27)23-6-3-4-14-37(23)28(29)40/h7-10,16-17,23,31H,3-6,11-15,18-19H2,1-2H3,(H,32,39)/t23-,29?/m0/s1
InChIKeyODLCAQDQYZTYRH-QASNXKAYSA-N
MW548.67 g/mol
LogP2.25
Rot. Bonds2
About (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione
(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione (PubChem CID 154970361) has the molecular formula C29H37FN8O2 and a molecular weight of 548.67 g/mol. Its IUPAC name is (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione.
Molecular Properties
| Compound Name | (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione |
|---|---|
| PubChem CID | 154970361 |
| Molecular Formula | C29H37FN8O2 |
| Molecular Weight | 548.67 g/mol |
| Exact Mass | 548.30 |
| IUPAC Name | (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione |
| SMILES | CN1CCNC(=O)CNCC(C)(c2ccc(F)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2 |
| InChI | InChI=1S/C29H37FN8O2/c1-29(20-7-9-21(30)10-8-20)19-31-18-26(39)32-11-15-35(2)27-17-24(36-12-5-13-36)33-25-16-22(34-38(25)27)23-6-3-4-14-37(23)28(29)40/h7-10,16-17,23,31H,3-6,11-15,18-19H2,1-2H3,(H,32,39)/t23-,29?/m0/s1 |
| InChIKey | ODLCAQDQYZTYRH-QASNXKAYSA-N |
| XLogP | 2.25 |
| TPSA | 98.11 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 548.67 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione?
The IUPAC name of (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione (CID 154970361) is (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione.
What is the SMILES notation for (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione?
The canonical SMILES for (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione is CN1CCNC(=O)CNCC(C)(c2ccc(F)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2.
What is the InChIKey of (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione?
The InChIKey is ODLCAQDQYZTYRH-QASNXKAYSA-N. The full InChI is InChI=1S/C29H37FN8O2/c1-29(20-7-9-21(30)10-8-20)19-31-18-26(39)32-11-15-35(2)27-17-24(36-12-5-13-36)33-25-16-22(34-38(25)27)23-6-3-4-14-37(23)28(29)40/h7-10,16-17,23,31H,3-6,11-15,18-19H2,1-2H3,(H,32,39)/t23-,29?/m0/s1.
What are the key properties of (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione?
(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione has a molecular weight of 548.67 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione is sourced from PubChem (CID 154970361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154970361 — identifiers, structure, computed properties (public domain)
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