7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide

C30H30ClFN8O6 — CID 170225334

About 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide

7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (PubChem CID 170225334) has the molecular formula C30H30ClFN8O6 and a molecular weight of 653.07 g/mol. Its IUPAC name is 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
• PubChem CID: 170225334
• Molecular Formula: C30H30ClFN8O6
• Molecular Weight: 653.07 g/mol
• Exact Mass: 652.20
• IUPAC Name: 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
• SMILES: CC1Cc2nc3c(c(-c4cc(C(N)=O)c(O)c5c4OCO5)cn3CC(=O)Nc3cc(N4CCN(C)CC4)nc(F)c3Cl)c(=O)n2C1
• InChI: InChI=1S/C30H30ClFN8O6/c1-14-7-20-36-29-22(30(44)40(20)10-14)17(15-8-16(28(33)43)24(42)26-25(15)45-13-46-26)11-39(29)12-21(41)34-18-9-19(35-27(32)23(18)31)38-5-3-37(2)4-6-38/h8-9,11,14,42H,3-7,10,12-13H2,1-2H3,(H2,33,43)(H,34,35,41)
• InChIKey: REYYETQMSBNRRY-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 170.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.07
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (CID 170225334) is 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is CC1Cc2nc3c(c(-c4cc(C(N)=O)c(O)c5c4OCO5)cn3CC(=O)Nc3cc(N4CCN(C)CC4)nc(F)c3Cl)c(=O)n2C1.

What is the InChIKey of 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?

The InChIKey is REYYETQMSBNRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN8O6/c1-14-7-20-36-29-22(30(44)40(20)10-14)17(15-8-16(28(33)43)24(42)26-25(15)45-13-46-26)11-39(29)12-21(41)34-18-9-19(35-27(32)23(18)31)38-5-3-37(2)4-6-38/h8-9,11,14,42H,3-7,10,12-13H2,1-2H3,(H2,33,43)(H,34,35,41).

What are the key properties of 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?

7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide has a molecular weight of 653.07 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 170225334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).