7,19-difluoro-3-[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-nonaene-12,14-dione

C26H18F3N3O6 — CID 22569131

IUPAC7,19-difluoro-3-[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-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1OC(CO)C(F)C(O)C1O
InChIInChI=1S/C26H18F3N3O6/c27-8-1-3-12-10(5-8)15-17-18(25(37)31-24(17)36)16-11-6-9(28)2-4-13(11)32(21(16)20(15)30-12)26-23(35)22(34)19(29)14(7-33)38-26/h1-6,14,19,22-23,26,30,33-35H,7H2,(H,31,36,37)
InChIKeyMUXIBMYSVWHKJF-UHFFFAOYSA-N
MW525.44 g/mol
LogP2.54
Rot. Bonds2

About 7,19-difluoro-3-[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-nonaene-12,14-dione

7,19-difluoro-3-[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-nonaene-12,14-dione (PubChem CID 22569131) has the molecular formula C26H18F3N3O6 and a molecular weight of 525.44 g/mol. Its IUPAC name is 7,19-difluoro-3-[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-nonaene-12,14-dione.

Molecular Properties

Compound Name7,19-difluoro-3-[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-nonaene-12,14-dione
PubChem CID22569131
Molecular FormulaC26H18F3N3O6
Molecular Weight525.44 g/mol
Exact Mass525.11
IUPAC Name7,19-difluoro-3-[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-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1OC(CO)C(F)C(O)C1O
InChIInChI=1S/C26H18F3N3O6/c27-8-1-3-12-10(5-8)15-17-18(25(37)31-24(17)36)16-11-6-9(28)2-4-13(11)32(21(16)20(15)30-12)26-23(35)22(34)19(29)14(7-33)38-26/h1-6,14,19,22-23,26,30,33-35H,7H2,(H,31,36,37)
InChIKeyMUXIBMYSVWHKJF-UHFFFAOYSA-N
XLogP2.54
TPSA136.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7,19-difluoro-3-[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-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,19-difluoro-3-[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-nonaene-12,14-dione?
The IUPAC name of 7,19-difluoro-3-[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-nonaene-12,14-dione (CID 22569131) is 7,19-difluoro-3-[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-nonaene-12,14-dione.
What is the SMILES notation for 7,19-difluoro-3-[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-nonaene-12,14-dione?
The canonical SMILES for 7,19-difluoro-3-[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-nonaene-12,14-dione is O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1OC(CO)C(F)C(O)C1O.
What is the InChIKey of 7,19-difluoro-3-[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-nonaene-12,14-dione?
The InChIKey is MUXIBMYSVWHKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O6/c27-8-1-3-12-10(5-8)15-17-18(25(37)31-24(17)36)16-11-6-9(28)2-4-13(11)32(21(16)20(15)30-12)26-23(35)22(34)19(29)14(7-33)38-26/h1-6,14,19,22-23,26,30,33-35H,7H2,(H,31,36,37).
What are the key properties of 7,19-difluoro-3-[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-nonaene-12,14-dione?
7,19-difluoro-3-[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-nonaene-12,14-dione has a molecular weight of 525.44 g/mol, XLogP of 2.54, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-difluoro-3-[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-nonaene-12,14-dione is sourced from PubChem (CID 22569131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).