(7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione

C28H29FN8O3S — CID 135089212

IUPAC(7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione
SMILESCN1CCNC(=O)C[C@H]2CN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O
InChIInChI=1S/C28H29FN8O3S/c1-34-10-8-30-25(38)11-19-12-35(16-26-31-23(17-41-26)18-4-6-20(29)7-5-18)15-24(19)37-14-21(32-33-37)13-36-9-2-3-22(27(34)39)28(36)40/h2-7,9,14,17,19,24H,8,10-13,15-16H2,1H3,(H,30,38)/t19-,24+/m0/s1
InChIKeyXRKGIYCNKBVJMU-YADARESESA-N
MW576.66 g/mol
LogP2.02
Rot. Bonds3

About (7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione

(7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione (PubChem CID 135089212) has the molecular formula C28H29FN8O3S and a molecular weight of 576.66 g/mol. Its IUPAC name is (7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione.

Molecular Properties

Compound Name(7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione
PubChem CID135089212
Molecular FormulaC28H29FN8O3S
Molecular Weight576.66 g/mol
Exact Mass576.21
IUPAC Name(7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione
SMILESCN1CCNC(=O)C[C@H]2CN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O
InChIInChI=1S/C28H29FN8O3S/c1-34-10-8-30-25(38)11-19-12-35(16-26-31-23(17-41-26)18-4-6-20(29)7-5-18)15-24(19)37-14-21(32-33-37)13-36-9-2-3-22(27(34)39)28(36)40/h2-7,9,14,17,19,24H,8,10-13,15-16H2,1H3,(H,30,38)/t19-,24+/m0/s1
InChIKeyXRKGIYCNKBVJMU-YADARESESA-N
XLogP2.02
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione?
The IUPAC name of (7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione (CID 135089212) is (7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione.
What is the SMILES notation for (7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione?
The canonical SMILES for (7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione is CN1CCNC(=O)C[C@H]2CN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O.
What is the InChIKey of (7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione?
The InChIKey is XRKGIYCNKBVJMU-YADARESESA-N. The full InChI is InChI=1S/C28H29FN8O3S/c1-34-10-8-30-25(38)11-19-12-35(16-26-31-23(17-41-26)18-4-6-20(29)7-5-18)15-24(19)37-14-21(32-33-37)13-36-9-2-3-22(27(34)39)28(36)40/h2-7,9,14,17,19,24H,8,10-13,15-16H2,1H3,(H,30,38)/t19-,24+/m0/s1.
What are the key properties of (7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione?
(7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione has a molecular weight of 576.66 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-methyl-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione is sourced from PubChem (CID 135089212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).