3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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

C26H19F2N3O6 — CID 59065155

IUPAC3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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)ccc2n1[C@@H]1O[C@H](CO)C[C@@H](O)[C@H]1O
InChIInChI=1S/C26H19F2N3O6/c27-9-1-3-14-12(5-9)17-19-20(25(36)30-24(19)35)18-13-6-10(28)2-4-15(13)31(22(18)21(17)29-14)26-23(34)16(33)7-11(8-32)37-26/h1-6,11,16,23,26,29,32-34H,7-8H2,(H,30,35,36)/t11-,16+,23+,26+/m0/s1
InChIKeyWYOBRVDVMXTHJA-SPBKGTFSSA-N
MW507.45 g/mol
LogP2.59
Rot. Bonds2

About 3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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

3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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 59065155) has the molecular formula C26H19F2N3O6 and a molecular weight of 507.45 g/mol. Its IUPAC name is 3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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 Name3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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 CID59065155
Molecular FormulaC26H19F2N3O6
Molecular Weight507.45 g/mol
Exact Mass507.12
IUPAC Name3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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)ccc2n1[C@@H]1O[C@H](CO)C[C@@H](O)[C@H]1O
InChIInChI=1S/C26H19F2N3O6/c27-9-1-3-14-12(5-9)17-19-20(25(36)30-24(19)35)18-13-6-10(28)2-4-15(13)31(22(18)21(17)29-14)26-23(34)16(33)7-11(8-32)37-26/h1-6,11,16,23,26,29,32-34H,7-8H2,(H,30,35,36)/t11-,16+,23+,26+/m0/s1
InChIKeyWYOBRVDVMXTHJA-SPBKGTFSSA-N
XLogP2.59
TPSA136.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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 3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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 3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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 59065155) is 3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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 3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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 3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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)ccc2n1[C@@H]1O[C@H](CO)C[C@@H](O)[C@H]1O.
What is the InChIKey of 3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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 WYOBRVDVMXTHJA-SPBKGTFSSA-N. The full InChI is InChI=1S/C26H19F2N3O6/c27-9-1-3-14-12(5-9)17-19-20(25(36)30-24(19)35)18-13-6-10(28)2-4-15(13)31(22(18)21(17)29-14)26-23(34)16(33)7-11(8-32)37-26/h1-6,11,16,23,26,29,32-34H,7-8H2,(H,30,35,36)/t11-,16+,23+,26+/m0/s1.
What are the key properties of 3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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?
3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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 507.45 g/mol, XLogP of 2.59, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,19-difluoro-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 59065155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).