12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one

C25H22Cl3FN8O — CID 139503297

IUPAC12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
SMILESCN1CCN(c2c(F)cc(Nc3ncc4c(n3)N3CCN=C3N(c3c(Cl)cccc3Cl)C4=O)cc2Cl)CC1
InChIInChI=1S/C25H22Cl3FN8O/c1-34-7-9-35(10-8-34)21-18(28)11-14(12-19(21)29)32-24-31-13-15-22(33-24)36-6-5-30-25(36)37(23(15)38)20-16(26)3-2-4-17(20)27/h2-4,11-13H,5-10H2,1H3,(H,31,32,33)
InChIKeyQALRZSBKDLIEKL-UHFFFAOYSA-N
MW575.86 g/mol
LogP4.91
Rot. Bonds4

About 12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one

12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one (PubChem CID 139503297) has the molecular formula C25H22Cl3FN8O and a molecular weight of 575.86 g/mol. Its IUPAC name is 12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one.

Molecular Properties

Compound Name12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
PubChem CID139503297
Molecular FormulaC25H22Cl3FN8O
Molecular Weight575.86 g/mol
Exact Mass574.10
IUPAC Name12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
SMILESCN1CCN(c2c(F)cc(Nc3ncc4c(n3)N3CCN=C3N(c3c(Cl)cccc3Cl)C4=O)cc2Cl)CC1
InChIInChI=1S/C25H22Cl3FN8O/c1-34-7-9-35(10-8-34)21-18(28)11-14(12-19(21)29)32-24-31-13-15-22(33-24)36-6-5-30-25(36)37(23(15)38)20-16(26)3-2-4-17(20)27/h2-4,11-13H,5-10H2,1H3,(H,31,32,33)
InChIKeyQALRZSBKDLIEKL-UHFFFAOYSA-N
XLogP4.91
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.86
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one with MolForge

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Related Compounds

7-(2,6-dichlorophenyl)-12-[3-fluoro-5-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503274
12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503311
7-(2-chloro-6-fluorophenyl)-12-[3-chloro-5-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503332
7-(2-chloro-6-fluorophenyl)-12-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoro-5-methylanilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503346
7-(2-chloro-6-fluorophenyl)-12-[3-chloro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503253
7-(2-chloro-6-fluorophenyl)-12-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503161
7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503259
12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139516105
3-(2-chloro-6-fluorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521456
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494
12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
CID 142514675
4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 122652814

Frequently Asked Questions

What is the IUPAC name of 12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The IUPAC name of 12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one (CID 139503297) is 12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one.
What is the SMILES notation for 12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The canonical SMILES for 12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one is CN1CCN(c2c(F)cc(Nc3ncc4c(n3)N3CCN=C3N(c3c(Cl)cccc3Cl)C4=O)cc2Cl)CC1.
What is the InChIKey of 12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The InChIKey is QALRZSBKDLIEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3FN8O/c1-34-7-9-35(10-8-34)21-18(28)11-14(12-19(21)29)32-24-31-13-15-22(33-24)36-6-5-30-25(36)37(23(15)38)20-16(26)3-2-4-17(20)27/h2-4,11-13H,5-10H2,1H3,(H,31,32,33).
What are the key properties of 12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one has a molecular weight of 575.86 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one is sourced from PubChem (CID 139503297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).