31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione

C28H29FN6O6S — CID 160639598

IUPAC31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione
SMILESCC12Oc3ccc(cc3NC1=O)Cc1nc(ncc1F)Nc1cccc(c1)S(=O)(=O)NCCC(=O)CCCCNC2=O
InChIInChI=1S/C28H29FN6O6S/c1-28-25(37)30-11-3-2-6-19(36)10-12-32-42(39,40)20-7-4-5-18(15-20)33-27-31-16-21(29)22(35-27)13-17-8-9-24(41-28)23(14-17)34-26(28)38/h4-5,7-9,14-16,32H,2-3,6,10-13H2,1H3,(H,30,37)(H,34,38)(H,31,33,35)
InChIKeyRIZPEDSFFDXUET-UHFFFAOYSA-N
MW596.64 g/mol
LogP2.58
Rot. Bonds

About 31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione

31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione (PubChem CID 160639598) has the molecular formula C28H29FN6O6S and a molecular weight of 596.64 g/mol. Its IUPAC name is 31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione.

Molecular Properties

Compound Name31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione
PubChem CID160639598
Molecular FormulaC28H29FN6O6S
Molecular Weight596.64 g/mol
Exact Mass596.19
IUPAC Name31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione
SMILESCC12Oc3ccc(cc3NC1=O)Cc1nc(ncc1F)Nc1cccc(c1)S(=O)(=O)NCCC(=O)CCCCNC2=O
InChIInChI=1S/C28H29FN6O6S/c1-28-25(37)30-11-3-2-6-19(36)10-12-32-42(39,40)20-7-4-5-18(15-20)33-27-31-16-21(29)22(35-27)13-17-8-9-24(41-28)23(14-17)34-26(28)38/h4-5,7-9,14-16,32H,2-3,6,10-13H2,1H3,(H,30,37)(H,34,38)(H,31,33,35)
InChIKeyRIZPEDSFFDXUET-UHFFFAOYSA-N
XLogP2.58
TPSA168.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione?
The IUPAC name of 31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione (CID 160639598) is 31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione.
What is the SMILES notation for 31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione?
The canonical SMILES for 31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione is CC12Oc3ccc(cc3NC1=O)Cc1nc(ncc1F)Nc1cccc(c1)S(=O)(=O)NCCC(=O)CCCCNC2=O.
What is the InChIKey of 31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione?
The InChIKey is RIZPEDSFFDXUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O6S/c1-28-25(37)30-11-3-2-6-19(36)10-12-32-42(39,40)20-7-4-5-18(15-20)33-27-31-16-21(29)22(35-27)13-17-8-9-24(41-28)23(14-17)34-26(28)38/h4-5,7-9,14-16,32H,2-3,6,10-13H2,1H3,(H,30,37)(H,34,38)(H,31,33,35).
What are the key properties of 31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione?
31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione has a molecular weight of 596.64 g/mol, XLogP of 2.58, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione is sourced from PubChem (CID 160639598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).