6,7,19,20-tetrafluoro-23-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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

C26H14F6N2O5S — CID 10303671

IUPAC6,7,19,20-tetrafluoro-23-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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)cc2n1C1O[C@H](CF)[C@@H](F)[C@H](O)[C@H]1O
InChIInChI=1S/C26H14F6N2O5S/c27-5-13-19(32)21(35)22(36)26(39-13)34-12-3-10(30)8(28)1-6(12)15-17-18(25(38)33-24(17)37)16-7-2-9(29)11(31)4-14(7)40-23(16)20(15)34/h1-4,13,19,21-22,26,35-36H,5H2,(H,33,37,38)/t13-,19-,21+,22-,26?/m1/s1
InChIKeyLVEZZOKRWBMXJG-QXFRZATRSA-N
MW580.46 g/mol
LogP4.53
Rot. Bonds2

About 6,7,19,20-tetrafluoro-23-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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 10303671) has the molecular formula C26H14F6N2O5S and a molecular weight of 580.46 g/mol. Its IUPAC name is 6,7,19,20-tetrafluoro-23-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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 CID10303671
Molecular FormulaC26H14F6N2O5S
Molecular Weight580.46 g/mol
Exact Mass580.05
IUPAC Name6,7,19,20-tetrafluoro-23-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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)cc2n1C1O[C@H](CF)[C@@H](F)[C@H](O)[C@H]1O
InChIInChI=1S/C26H14F6N2O5S/c27-5-13-19(32)21(35)22(36)26(39-13)34-12-3-10(30)8(28)1-6(12)15-17-18(25(38)33-24(17)37)16-7-2-9(29)11(31)4-14(7)40-23(16)20(15)34/h1-4,13,19,21-22,26,35-36H,5H2,(H,33,37,38)/t13-,19-,21+,22-,26?/m1/s1
InChIKeyLVEZZOKRWBMXJG-QXFRZATRSA-N
XLogP4.53
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.46
LogP ≤ 54.53
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-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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 10303671) is 6,7,19,20-tetrafluoro-23-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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)cc2n1C1O[C@H](CF)[C@@H](F)[C@H](O)[C@H]1O.
What is the InChIKey of 6,7,19,20-tetrafluoro-23-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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 LVEZZOKRWBMXJG-QXFRZATRSA-N. The full InChI is InChI=1S/C26H14F6N2O5S/c27-5-13-19(32)21(35)22(36)26(39-13)34-12-3-10(30)8(28)1-6(12)15-17-18(25(38)33-24(17)37)16-7-2-9(29)11(31)4-14(7)40-23(16)20(15)34/h1-4,13,19,21-22,26,35-36H,5H2,(H,33,37,38)/t13-,19-,21+,22-,26?/m1/s1.
What are the key properties of 6,7,19,20-tetrafluoro-23-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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 580.46 g/mol, XLogP of 4.53, 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-[(3R,4R,5S,6R)-5-fluoro-6-(fluoromethyl)-3,4-dihydroxyoxan-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 10303671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).