7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one

C26H20F3N3O5 — CID 58883501

IUPAC7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one
SMILESO=C1NCc2c1c1c3cc(F)ccc3n([C@@H]3O[C@H](CO)C(F)[C@H](O)[C@H]3O)c1c1[nH]c3ccc(F)cc3c21
InChIInChI=1S/C26H20F3N3O5/c27-9-1-3-14-11(5-9)17-13-7-30-25(36)19(13)18-12-6-10(28)2-4-15(12)32(22(18)21(17)31-14)26-24(35)23(34)20(29)16(8-33)37-26/h1-6,16,20,23-24,26,31,33-35H,7-8H2,(H,30,36)/t16-,20?,23+,24-,26-/m1/s1
InChIKeyWGISRSASONTOCQ-KROATUBPSA-N
MW511.46 g/mol
LogP2.90
Rot. Bonds2

About 7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one

7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one (PubChem CID 58883501) has the molecular formula C26H20F3N3O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is 7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one.

Molecular Properties

Compound Name7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one
PubChem CID58883501
Molecular FormulaC26H20F3N3O5
Molecular Weight511.46 g/mol
Exact Mass511.14
IUPAC Name7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one
SMILESO=C1NCc2c1c1c3cc(F)ccc3n([C@@H]3O[C@H](CO)C(F)[C@H](O)[C@H]3O)c1c1[nH]c3ccc(F)cc3c21
InChIInChI=1S/C26H20F3N3O5/c27-9-1-3-14-11(5-9)17-13-7-30-25(36)19(13)18-12-6-10(28)2-4-15(12)32(22(18)21(17)31-14)26-24(35)23(34)20(29)16(8-33)37-26/h1-6,16,20,23-24,26,31,33-35H,7-8H2,(H,30,36)/t16-,20?,23+,24-,26-/m1/s1
InChIKeyWGISRSASONTOCQ-KROATUBPSA-N
XLogP2.90
TPSA119.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one?
The IUPAC name of 7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one (CID 58883501) is 7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one.
What is the SMILES notation for 7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one?
The canonical SMILES for 7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one is O=C1NCc2c1c1c3cc(F)ccc3n([C@@H]3O[C@H](CO)C(F)[C@H](O)[C@H]3O)c1c1[nH]c3ccc(F)cc3c21.
What is the InChIKey of 7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one?
The InChIKey is WGISRSASONTOCQ-KROATUBPSA-N. The full InChI is InChI=1S/C26H20F3N3O5/c27-9-1-3-14-11(5-9)17-13-7-30-25(36)19(13)18-12-6-10(28)2-4-15(12)32(22(18)21(17)31-14)26-24(35)23(34)20(29)16(8-33)37-26/h1-6,16,20,23-24,26,31,33-35H,7-8H2,(H,30,36)/t16-,20?,23+,24-,26-/m1/s1.
What are the key properties of 7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one?
7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one has a molecular weight of 511.46 g/mol, XLogP of 2.90, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one is sourced from PubChem (CID 58883501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).