(2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
C28H35FN8O3 — CID 154969681
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
SMILESCN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N(C)C)C4)cc1n3n2
InChIInChI=1S/C28H35FN8O3/c1-33(2)19-15-35(16-19)24-14-27-34(3)11-9-30-26(38)17-40-23-8-7-18(29)12-20(23)28(39)36-10-5-4-6-22(36)21-13-25(31-24)37(27)32-21/h7-8,12-14,19,22H,4-6,9-11,15-17H2,1-3H3,(H,30,38)/t22-/m0/s1
InChIKeyZJPOKFUTERBKMY-QFIPXVFZSA-N
MW550.64 g/mol
LogP1.93
Rot. Bonds2
About (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
(2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione (PubChem CID 154969681) has the molecular formula C28H35FN8O3 and a molecular weight of 550.64 g/mol. Its IUPAC name is (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione.
Molecular Properties
| Compound Name | (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione |
|---|---|
| PubChem CID | 154969681 |
| Molecular Formula | C28H35FN8O3 |
| Molecular Weight | 550.64 g/mol |
| Exact Mass | 550.28 |
| IUPAC Name | (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione |
| SMILES | CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N(C)C)C4)cc1n3n2 |
| InChI | InChI=1S/C28H35FN8O3/c1-33(2)19-15-35(16-19)24-14-27-34(3)11-9-30-26(38)17-40-23-8-7-18(29)12-20(23)28(39)36-10-5-4-6-22(36)21-13-25(31-24)37(27)32-21/h7-8,12-14,19,22H,4-6,9-11,15-17H2,1-3H3,(H,30,38)/t22-/m0/s1 |
| InChIKey | ZJPOKFUTERBKMY-QFIPXVFZSA-N |
| XLogP | 1.93 |
| TPSA | 98.55 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 550.64 |
| LogP ≤ 5 | 1.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?
The IUPAC name of (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione (CID 154969681) is (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione.
What is the SMILES notation for (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?
The canonical SMILES for (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione is CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N(C)C)C4)cc1n3n2.
What is the InChIKey of (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?
The InChIKey is ZJPOKFUTERBKMY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35FN8O3/c1-33(2)19-15-35(16-19)24-14-27-34(3)11-9-30-26(38)17-40-23-8-7-18(29)12-20(23)28(39)36-10-5-4-6-22(36)21-13-25(31-24)37(27)32-21/h7-8,12-14,19,22H,4-6,9-11,15-17H2,1-3H3,(H,30,38)/t22-/m0/s1.
What are the key properties of (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?
(2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione has a molecular weight of 550.64 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione is sourced from PubChem (CID 154969681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154969681 — identifiers, structure, computed properties (public domain)
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