acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C29H34F2N6O6 — CID 143923833

About acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 143923833) has the molecular formula C29H34F2N6O6 and a molecular weight of 600.62 g/mol. Its IUPAC name is acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 143923833
• Molecular Formula: C29H34F2N6O6
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.25
• IUPAC Name: acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CC(C)CC(=O)Nc1ccc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OCN5C)CC2)c(F)c1.CC(N)=O
• InChI: InChI=1S/C27H29F2N5O5.C2H5NO/c1-15(2)10-22(35)30-16-4-5-21(19(28)11-16)32-6-8-33(9-7-32)24-20(29)12-17-23-26(24)39-14-31(3)34(23)13-18(25(17)36)27(37)38;1-2(3)4/h4-5,11-13,15H,6-10,14H2,1-3H3,(H,30,35)(H,37,38);1H3,(H2,3,4)
• InChIKey: ZYDLFAOWSSSAGZ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 150.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 143923833) is acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC(C)CC(=O)Nc1ccc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OCN5C)CC2)c(F)c1.CC(N)=O.

What is the InChIKey of acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is ZYDLFAOWSSSAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O5.C2H5NO/c1-15(2)10-22(35)30-16-4-5-21(19(28)11-16)32-6-8-33(9-7-32)24-20(29)12-17-23-26(24)39-14-31(3)34(23)13-18(25(17)36)27(37)38;1-2(3)4/h4-5,11-13,15H,6-10,14H2,1-3H3,(H,30,35)(H,37,38);1H3,(H2,3,4).

What are the key properties of acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 600.62 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 143923833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).