(16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C27H28FN7O2 — CID 16739964

IUPAC(16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCN1C/C=C\CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2ccc(OCCn3cncn3)c(c2)C1
InChIInChI=1S/C27H28FN7O2/c1-34-9-3-2-4-11-36-24-15-20(13-22(28)16-24)25-7-8-30-27(33-25)32-23-5-6-26(21(14-23)17-34)37-12-10-35-19-29-18-31-35/h2-3,5-8,13-16,18-19H,4,9-12,17H2,1H3,(H,30,32,33)/b3-2-
InChIKeyDLURZHXUWYBKRD-IHWYPQMZSA-N
MW501.57 g/mol
LogP4.47
Rot. Bonds4

About (16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 16739964) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is (16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

Molecular Properties

Compound Name(16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID16739964
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name(16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCN1C/C=C\CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2ccc(OCCn3cncn3)c(c2)C1
InChIInChI=1S/C27H28FN7O2/c1-34-9-3-2-4-11-36-24-15-20(13-22(28)16-24)25-7-8-30-27(33-25)32-23-5-6-26(21(14-23)17-34)37-12-10-35-19-29-18-31-35/h2-3,5-8,13-16,18-19H,4,9-12,17H2,1H3,(H,30,32,33)/b3-2-
InChIKeyDLURZHXUWYBKRD-IHWYPQMZSA-N
XLogP4.47
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The IUPAC name of (16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 16739964) is (16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
What is the SMILES notation for (16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The canonical SMILES for (16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is CN1C/C=C\CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2ccc(OCCn3cncn3)c(c2)C1.
What is the InChIKey of (16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The InChIKey is DLURZHXUWYBKRD-IHWYPQMZSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-34-9-3-2-4-11-36-24-15-20(13-22(28)16-24)25-7-8-30-27(33-25)32-23-5-6-26(21(14-23)17-34)37-12-10-35-19-29-18-31-35/h2-3,5-8,13-16,18-19H,4,9-12,17H2,1H3,(H,30,32,33)/b3-2-.
What are the key properties of (16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 501.57 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 16739964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).