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

C27H28ClFN8O — CID 139503161

IUPAC7-(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
SMILESCC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N3CCN=C3N(c3c(F)cccc3Cl)C4=O)cc2)CC1
InChIInChI=1S/C27H28ClFN8O/c1-17(2)34-12-14-35(15-13-34)19-8-6-18(7-9-19)32-26-31-16-20-24(33-26)36-11-10-30-27(36)37(25(20)38)23-21(28)4-3-5-22(23)29/h3-9,16-17H,10-15H2,1-2H3,(H,31,32,33)
InChIKeyHNKULSXAQLNZRQ-UHFFFAOYSA-N
MW535.03 g/mol
LogP4.38
Rot. Bonds5

About 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

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 (PubChem CID 139503161) has the molecular formula C27H28ClFN8O and a molecular weight of 535.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID139503161
Molecular FormulaC27H28ClFN8O
Molecular Weight535.03 g/mol
Exact Mass534.21
IUPAC Name7-(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
SMILESCC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N3CCN=C3N(c3c(F)cccc3Cl)C4=O)cc2)CC1
InChIInChI=1S/C27H28ClFN8O/c1-17(2)34-12-14-35(15-13-34)19-8-6-18(7-9-19)32-26-31-16-20-24(33-26)36-11-10-30-27(36)37(25(20)38)23-21(28)4-3-5-22(23)29/h3-9,16-17H,10-15H2,1-2H3,(H,31,32,33)
InChIKeyHNKULSXAQLNZRQ-UHFFFAOYSA-N
XLogP4.38
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.03
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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-(2,6-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-(2,6-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
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-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-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438705
6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189130

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N3CCN=C3N(c3c(F)cccc3Cl)C4=O)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is HNKULSXAQLNZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN8O/c1-17(2)34-12-14-35(15-13-34)19-8-6-18(7-9-19)32-26-31-16-20-24(33-26)36-11-10-30-27(36)37(25(20)38)23-21(28)4-3-5-22(23)29/h3-9,16-17H,10-15H2,1-2H3,(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 535.03 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139503161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).