(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one

C25H26ClFN4O5 — CID 156797331

IUPAC(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4c2CC(Cl)C(c2c(O)cccc2F)=C4OC[C@H]3CO)[C@@H](C)C1
InChIInChI=1S/C25H26ClFN4O5/c1-3-19(34)29-7-8-30(13(2)10-29)24-15-9-16(26)20(21-17(27)5-4-6-18(21)33)23-22(15)31(25(35)28-24)14(11-32)12-36-23/h3-6,13-14,16,32-33H,1,7-12H2,2H3/t13-,14+,16?/m0/s1
InChIKeyWWCAOHXXUOMMTK-NNKZFNQJSA-N
MW516.96 g/mol
LogP1.91
Rot. Bonds4

About (12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one

(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one (PubChem CID 156797331) has the molecular formula C25H26ClFN4O5 and a molecular weight of 516.96 g/mol. Its IUPAC name is (12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one.

Molecular Properties

Compound Name(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one
PubChem CID156797331
Molecular FormulaC25H26ClFN4O5
Molecular Weight516.96 g/mol
Exact Mass516.16
IUPAC Name(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4c2CC(Cl)C(c2c(O)cccc2F)=C4OC[C@H]3CO)[C@@H](C)C1
InChIInChI=1S/C25H26ClFN4O5/c1-3-19(34)29-7-8-30(13(2)10-29)24-15-9-16(26)20(21-17(27)5-4-6-18(21)33)23-22(15)31(25(35)28-24)14(11-32)12-36-23/h3-6,13-14,16,32-33H,1,7-12H2,2H3/t13-,14+,16?/m0/s1
InChIKeyWWCAOHXXUOMMTK-NNKZFNQJSA-N
XLogP1.91
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.96
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one 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

4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one
CID 156797497
benzyl (3S)-4-[(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740016
benzyl (3S)-4-[(12S)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740067
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281586
(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155261050
1-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 175837634
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
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one
CID 140956845
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235503
(12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[ethyl(methyl)amino]methyl]-8-(2-fluoro-6-hydroxyphenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164967688
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-[2-(1-hydroxyethyl)phenyl]-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146254395
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-[2-(1-hydroxyethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 170168176

Frequently Asked Questions

What is the IUPAC name of (12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one?
The IUPAC name of (12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one (CID 156797331) is (12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one.
What is the SMILES notation for (12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one?
The canonical SMILES for (12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c2CC(Cl)C(c2c(O)cccc2F)=C4OC[C@H]3CO)[C@@H](C)C1.
What is the InChIKey of (12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one?
The InChIKey is WWCAOHXXUOMMTK-NNKZFNQJSA-N. The full InChI is InChI=1S/C25H26ClFN4O5/c1-3-19(34)29-7-8-30(13(2)10-29)24-15-9-16(26)20(21-17(27)5-4-6-18(21)33)23-22(15)31(25(35)28-24)14(11-32)12-36-23/h3-6,13-14,16,32-33H,1,7-12H2,2H3/t13-,14+,16?/m0/s1.
What are the key properties of (12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one?
(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one has a molecular weight of 516.96 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one is sourced from PubChem (CID 156797331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).