3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile

C25H23FN4O4 — CID 167020451

IUPAC3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n3c4c2=CC(c2c(O)cccc2F)C=4OCC3)[C@@H](C)C1
InChIInChI=1S/C25H23FN4O4/c1-3-20(32)28-7-8-29(14(2)13-28)22-16-11-15(21-18(26)5-4-6-19(21)31)24-23(16)30(9-10-34-24)25(33)17(22)12-27/h3-6,11,14-15,31H,1,7-10,13H2,2H3/t14-,15?/m0/s1
InChIKeyRNPVDGIPLFOWLR-MLCCFXAWSA-N
MW462.48 g/mol
LogP0.50
Rot. Bonds3

About 3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile

3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile (PubChem CID 167020451) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is 3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile.

Molecular Properties

Compound Name3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile
PubChem CID167020451
Molecular FormulaC25H23FN4O4
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n3c4c2=CC(c2c(O)cccc2F)C=4OCC3)[C@@H](C)C1
InChIInChI=1S/C25H23FN4O4/c1-3-20(32)28-7-8-29(14(2)13-28)22-16-11-15(21-18(26)5-4-6-19(21)31)24-23(16)30(9-10-34-24)25(33)17(22)12-27/h3-6,11,14-15,31H,1,7-10,13H2,2H3/t14-,15?/m0/s1
InChIKeyRNPVDGIPLFOWLR-MLCCFXAWSA-N
XLogP0.50
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile
CID 156797367
7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 156520421
7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 163226962
1-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 175837634
6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile
CID 166879604
8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 163227214
7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 167016954
6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 155040415
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-6-morpholin-4-yl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 164811568
6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 167016393
1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
CID 164579039
tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate
CID 156507637

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile?
The IUPAC name of 3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile (CID 167020451) is 3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile.
What is the SMILES notation for 3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile?
The canonical SMILES for 3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n3c4c2=CC(c2c(O)cccc2F)C=4OCC3)[C@@H](C)C1.
What is the InChIKey of 3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile?
The InChIKey is RNPVDGIPLFOWLR-MLCCFXAWSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-3-20(32)28-7-8-29(14(2)13-28)22-16-11-15(21-18(26)5-4-6-19(21)31)24-23(16)30(9-10-34-24)25(33)17(22)12-27/h3-6,11,14-15,31H,1,7-10,13H2,2H3/t14-,15?/m0/s1.
What are the key properties of 3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile?
3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile has a molecular weight of 462.48 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile is sourced from PubChem (CID 167020451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).