2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone

C26H25FN2O2 — CID 123552904

IUPAC2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone
SMILESO=C(CC1c2ccc(F)cc2-c2cccc3[nH]cc1c23)N1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H25FN2O2/c27-15-4-5-18-20(8-15)19-2-1-3-23-25(19)22(13-28-23)21(18)9-24(30)29-16-6-14-7-17(29)12-26(31,10-14)11-16/h1-5,8,13-14,16-17,21,28,31H,6-7,9-12H2
InChIKeyYCVNBRZUDHRABN-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.71
Rot. Bonds2

About 2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone

2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone (PubChem CID 123552904) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone
PubChem CID123552904
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone
SMILESO=C(CC1c2ccc(F)cc2-c2cccc3[nH]cc1c23)N1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H25FN2O2/c27-15-4-5-18-20(8-15)19-2-1-3-23-25(19)22(13-28-23)21(18)9-24(30)29-16-6-14-7-17(29)12-26(31,10-14)11-16/h1-5,8,13-14,16-17,21,28,31H,6-7,9-12H2
InChIKeyYCVNBRZUDHRABN-UHFFFAOYSA-N
XLogP4.71
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone?
The IUPAC name of 2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone (CID 123552904) is 2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone.
What is the SMILES notation for 2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone?
The canonical SMILES for 2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone is O=C(CC1c2ccc(F)cc2-c2cccc3[nH]cc1c23)N1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone?
The InChIKey is YCVNBRZUDHRABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2/c27-15-4-5-18-20(8-15)19-2-1-3-23-25(19)22(13-28-23)21(18)9-24(30)29-16-6-14-7-17(29)12-26(31,10-14)11-16/h1-5,8,13-14,16-17,21,28,31H,6-7,9-12H2.
What are the key properties of 2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone?
2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone has a molecular weight of 416.50 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone is sourced from PubChem (CID 123552904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).