(3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C26H27FN4O3 — CID 118736776

IUPAC(3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccccn3)(CC1)CO2
InChIInChI=1S/C26H27FN4O3/c27-19-14-29-20-6-7-21(32)31-16-26(33,22(19)23(20)31)15-25-10-8-24(9-11-25,17-34-25)30-13-3-5-18-4-1-2-12-28-18/h1-7,12,14,30,33H,8-11,13,15-17H2/b5-3+/t24?,25?,26-/m0/s1
InChIKeyXZTCHRACVNJTBK-RKWRKANPSA-N
MW462.53 g/mol
LogP2.91
Rot. Bonds6

About (3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

(3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 118736776) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is (3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name(3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID118736776
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name(3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccccn3)(CC1)CO2
InChIInChI=1S/C26H27FN4O3/c27-19-14-29-20-6-7-21(32)31-16-26(33,22(19)23(20)31)15-25-10-8-24(9-11-25,17-34-25)30-13-3-5-18-4-1-2-12-28-18/h1-7,12,14,30,33H,8-11,13,15-17H2/b5-3+/t24?,25?,26-/m0/s1
InChIKeyXZTCHRACVNJTBK-RKWRKANPSA-N
XLogP2.91
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of (3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 118736776) is (3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for (3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for (3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccccn3)(CC1)CO2.
What is the InChIKey of (3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is XZTCHRACVNJTBK-RKWRKANPSA-N. The full InChI is InChI=1S/C26H27FN4O3/c27-19-14-29-20-6-7-21(32)31-16-26(33,22(19)23(20)31)15-25-10-8-24(9-11-25,17-34-25)30-13-3-5-18-4-1-2-12-28-18/h1-7,12,14,30,33H,8-11,13,15-17H2/b5-3+/t24?,25?,26-/m0/s1.
What are the key properties of (3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
(3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 462.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 118736776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).