6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C26H16F4N2O5S — CID 142172469

IUPAC6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1C1CC(O)CC(CO)O1
InChIInChI=1S/C26H16F4N2O5S/c27-12-3-10-16(5-14(12)29)32(18-2-8(34)1-9(7-33)37-18)23-19(10)21-22(26(36)31-25(21)35)20-11-4-13(28)15(30)6-17(11)38-24(20)23/h3-6,8-9,18,33-34H,1-2,7H2,(H,31,35,36)
InChIKeyHTTXIESKWRXQKS-UHFFFAOYSA-N
MW544.48 g/mol
LogP4.63
Rot. Bonds2

About 6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 142172469) has the molecular formula C26H16F4N2O5S and a molecular weight of 544.48 g/mol. Its IUPAC name is 6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
PubChem CID142172469
Molecular FormulaC26H16F4N2O5S
Molecular Weight544.48 g/mol
Exact Mass544.07
IUPAC Name6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1C1CC(O)CC(CO)O1
InChIInChI=1S/C26H16F4N2O5S/c27-12-3-10-16(5-14(12)29)32(18-2-8(34)1-9(7-33)37-18)23-19(10)21-22(26(36)31-25(21)35)20-11-4-13(28)15(30)6-17(11)38-24(20)23/h3-6,8-9,18,33-34H,1-2,7H2,(H,31,35,36)
InChIKeyHTTXIESKWRXQKS-UHFFFAOYSA-N
XLogP4.63
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 142172469) is 6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1C1CC(O)CC(CO)O1.
What is the InChIKey of 6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is HTTXIESKWRXQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N2O5S/c27-12-3-10-16(5-14(12)29)32(18-2-8(34)1-9(7-33)37-18)23-19(10)21-22(26(36)31-25(21)35)20-11-4-13(28)15(30)6-17(11)38-24(20)23/h3-6,8-9,18,33-34H,1-2,7H2,(H,31,35,36).
What are the key properties of 6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 544.48 g/mol, XLogP of 4.63, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,19,20-tetrafluoro-23-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 142172469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).