(3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C26H26F3N3O — CID 59355197

IUPAC(3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NC/C=C/c2cc(F)ccc2F)CC1
InChIInChI=1S/C26H26F3N3O/c27-20-5-7-22(28)18(14-20)2-1-11-30-21-9-12-31(13-10-21)15-19-16-32-24(33)8-4-17-3-6-23(29)25(19)26(17)32/h1-8,14,19,21,30H,9-13,15-16H2/b2-1+/t19-/m1/s1
InChIKeyHZPQZFKGFVKFAF-VQSDEBNRSA-N
MW453.51 g/mol
LogP4.28
Rot. Bonds6

About (3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

(3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 59355197) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is (3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name(3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID59355197
Molecular FormulaC26H26F3N3O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name(3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NC/C=C/c2cc(F)ccc2F)CC1
InChIInChI=1S/C26H26F3N3O/c27-20-5-7-22(28)18(14-20)2-1-11-30-21-9-12-31(13-10-21)15-19-16-32-24(33)8-4-17-3-6-23(29)25(19)26(17)32/h1-8,14,19,21,30H,9-13,15-16H2/b2-1+/t19-/m1/s1
InChIKeyHZPQZFKGFVKFAF-VQSDEBNRSA-N
XLogP4.28
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of (3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 59355197) is (3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for (3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for (3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NC/C=C/c2cc(F)ccc2F)CC1.
What is the InChIKey of (3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is HZPQZFKGFVKFAF-VQSDEBNRSA-N. The full InChI is InChI=1S/C26H26F3N3O/c27-20-5-7-22(28)18(14-20)2-1-11-30-21-9-12-31(13-10-21)15-19-16-32-24(33)8-4-17-3-6-23(29)25(19)26(17)32/h1-8,14,19,21,30H,9-13,15-16H2/b2-1+/t19-/m1/s1.
What are the key properties of (3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
(3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 453.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 59355197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).