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

C28H29ClF2N8O — CID 139503346

About 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

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 (PubChem CID 139503346) has the molecular formula C28H29ClF2N8O and a molecular weight of 567.04 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139503346
• Molecular Formula: C28H29ClF2N8O
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.21
• IUPAC Name: 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
• SMILES: Cc1cc(Nc2ncc3c(n2)N2CCN=C2N(c2c(F)cccc2Cl)C3=O)cc(F)c1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C28H29ClF2N8O/c1-16-13-17(14-22(31)23(16)37-10-7-18(8-11-37)36(2)3)34-27-33-15-19-25(35-27)38-12-9-32-28(38)39(26(19)40)24-20(29)5-4-6-21(24)30/h4-6,13-15,18H,7-12H2,1-3H3,(H,33,34,35)
• InChIKey: VAHNAXJQFIGXOF-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 80.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.04
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(Nc2ncc3c(n2)N2CCN=C2N(c2c(F)cccc2Cl)C3=O)cc(F)c1N1CCC(N(C)C)CC1.

What is the InChIKey of 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?

The InChIKey is VAHNAXJQFIGXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N8O/c1-16-13-17(14-22(31)23(16)37-10-7-18(8-11-37)36(2)3)34-27-33-15-19-25(35-27)38-12-9-32-28(38)39(26(19)40)24-20(29)5-4-6-21(24)30/h4-6,13-15,18H,7-12H2,1-3H3,(H,33,34,35).

What are the key properties of 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?

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 has a molecular weight of 567.04 g/mol, XLogP of 4.83, 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-(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 is sourced from PubChem (CID 139503346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).