[1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol

C26H25FN4O3 — CID 59524456

IUPAC[1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol
SMILESCOc1cc(/C=C/C2=NO[C@@]34c5ccc(F)cc5C[C@@H]3CCCN24)ccc1-n1cnc(CO)c1
InChIInChI=1S/C26H25FN4O3/c1-33-24-11-17(4-8-23(24)30-14-21(15-32)28-16-30)5-9-25-29-34-26-19(3-2-10-31(25)26)12-18-13-20(27)6-7-22(18)26/h4-9,11,13-14,16,19,32H,2-3,10,12,15H2,1H3/b9-5+/t19-,26+/m0/s1
InChIKeyQLDBANUIVDPUCH-JEPUJXCGSA-N
MW460.51 g/mol
LogP3.99
Rot. Bonds5

About [1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol

[1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol (PubChem CID 59524456) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is [1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol
PubChem CID59524456
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name[1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol
SMILESCOc1cc(/C=C/C2=NO[C@@]34c5ccc(F)cc5C[C@@H]3CCCN24)ccc1-n1cnc(CO)c1
InChIInChI=1S/C26H25FN4O3/c1-33-24-11-17(4-8-23(24)30-14-21(15-32)28-16-30)5-9-25-29-34-26-19(3-2-10-31(25)26)12-18-13-20(27)6-7-22(18)26/h4-9,11,13-14,16,19,32H,2-3,10,12,15H2,1H3/b9-5+/t19-,26+/m0/s1
InChIKeyQLDBANUIVDPUCH-JEPUJXCGSA-N
XLogP3.99
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol?
The IUPAC name of [1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol (CID 59524456) is [1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol.
What is the SMILES notation for [1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol?
The canonical SMILES for [1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol is COc1cc(/C=C/C2=NO[C@@]34c5ccc(F)cc5C[C@@H]3CCCN24)ccc1-n1cnc(CO)c1.
What is the InChIKey of [1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol?
The InChIKey is QLDBANUIVDPUCH-JEPUJXCGSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-33-24-11-17(4-8-23(24)30-14-21(15-32)28-16-30)5-9-25-29-34-26-19(3-2-10-31(25)26)12-18-13-20(27)6-7-22(18)26/h4-9,11,13-14,16,19,32H,2-3,10,12,15H2,1H3/b9-5+/t19-,26+/m0/s1.
What are the key properties of [1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol?
[1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol has a molecular weight of 460.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(E)-2-[(1R,9S)-5-fluoro-16-oxa-13,15-diazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,14-tetraen-14-yl]ethenyl]-2-methoxyphenyl]imidazol-4-yl]methanol is sourced from PubChem (CID 59524456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).