(7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone

C28H36FN3O5S — CID 142525414

IUPAC(7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone
SMILESCC1=C/C(=O)C[C@@H](F)Cc2nc(cs2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NC/C=C\1
InChIInChI=1S/C28H36FN3O5S/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-38-25)27(35)32-12-6-8-23(32)28(36)37-26/h5,7,9-10,13,16-17,19-20,23,26H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5-,10-9-,18-13-/t19-,20-,23-,26-/m1/s1
InChIKeyHDMXEMKQGBOHQY-KJHAIBPLSA-N
MW545.68 g/mol
LogP3.98
Rot. Bonds1

About (7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone

(7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone (PubChem CID 142525414) has the molecular formula C28H36FN3O5S and a molecular weight of 545.68 g/mol. Its IUPAC name is (7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone.

Molecular Properties

Compound Name(7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone
PubChem CID142525414
Molecular FormulaC28H36FN3O5S
Molecular Weight545.68 g/mol
Exact Mass545.24
IUPAC Name(7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone
SMILESCC1=C/C(=O)C[C@@H](F)Cc2nc(cs2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NC/C=C\1
InChIInChI=1S/C28H36FN3O5S/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-38-25)27(35)32-12-6-8-23(32)28(36)37-26/h5,7,9-10,13,16-17,19-20,23,26H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5-,10-9-,18-13-/t19-,20-,23-,26-/m1/s1
InChIKeyHDMXEMKQGBOHQY-KJHAIBPLSA-N
XLogP3.98
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone?
The IUPAC name of (7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone (CID 142525414) is (7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone.
What is the SMILES notation for (7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone?
The canonical SMILES for (7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone is CC1=C/C(=O)C[C@@H](F)Cc2nc(cs2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NC/C=C\1.
What is the InChIKey of (7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone?
The InChIKey is HDMXEMKQGBOHQY-KJHAIBPLSA-N. The full InChI is InChI=1S/C28H36FN3O5S/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-38-25)27(35)32-12-6-8-23(32)28(36)37-26/h5,7,9-10,13,16-17,19-20,23,26H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5-,10-9-,18-13-/t19-,20-,23-,26-/m1/s1.
What are the key properties of (7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone?
(7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone has a molecular weight of 545.68 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone is sourced from PubChem (CID 142525414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).