(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
C35H39FN6O4S — CID 156639242
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCC(c4ccccn4)Nc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1
InChIInChI=1S/C35H39FN6O4S/c1-22(2)21-46-26-17-24(16-25(36)18-26)28-14-12-27-33(39-28)42-20-23(19-35(42,3)4)11-13-30(29-8-5-6-15-37-29)38-31-9-7-10-32(40-31)47(44,45)41-34(27)43/h5-10,12,14-18,22-23,30H,11,13,19-21H2,1-4H3,(H,38,40)(H,41,43)/t23-,30?/m0/s1
InChIKeyICAHGGPOHPXPBH-IHOKFDBFSA-N
MW658.80 g/mol
LogP6.38
Rot. Bonds5
About (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 156639242) has the molecular formula C35H39FN6O4S and a molecular weight of 658.80 g/mol. Its IUPAC name is (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
Molecular Properties
| Compound Name | (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one |
|---|---|
| PubChem CID | 156639242 |
| Molecular Formula | C35H39FN6O4S |
| Molecular Weight | 658.80 g/mol |
| Exact Mass | 658.27 |
| IUPAC Name | (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one |
| SMILES | CC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCC(c4ccccn4)Nc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1 |
| InChI | InChI=1S/C35H39FN6O4S/c1-22(2)21-46-26-17-24(16-25(36)18-26)28-14-12-27-33(39-28)42-20-23(19-35(42,3)4)11-13-30(29-8-5-6-15-37-29)38-31-9-7-10-32(40-31)47(44,45)41-34(27)43/h5-10,12,14-18,22-23,30H,11,13,19-21H2,1-4H3,(H,38,40)(H,41,43)/t23-,30?/m0/s1 |
| InChIKey | ICAHGGPOHPXPBH-IHOKFDBFSA-N |
| XLogP | 6.38 |
| TPSA | 126.41 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 658.80 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 156639242) is (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCC(c4ccccn4)Nc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1.
What is the InChIKey of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is ICAHGGPOHPXPBH-IHOKFDBFSA-N. The full InChI is InChI=1S/C35H39FN6O4S/c1-22(2)21-46-26-17-24(16-25(36)18-26)28-14-12-27-33(39-28)42-20-23(19-35(42,3)4)11-13-30(29-8-5-6-15-37-29)38-31-9-7-10-32(40-31)47(44,45)41-34(27)43/h5-10,12,14-18,22-23,30H,11,13,19-21H2,1-4H3,(H,38,40)(H,41,43)/t23-,30?/m0/s1.
What are the key properties of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 658.80 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 156639242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156639242 — identifiers, structure, computed properties (public domain)
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