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

C22H21F2N5O4 — CID 67084499

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

6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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 67084499) has the molecular formula C22H21F2N5O4 and a molecular weight of 457.44 g/mol. Its IUPAC name is 6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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: 6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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: 67084499
• Molecular Formula: C22H21F2N5O4
• Molecular Weight: 457.44 g/mol
• Exact Mass: 457.16
• IUPAC Name: 6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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: CN1COc2c(N3CCN(c4ccc(N)cc4F)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C22H21F2N5O4/c1-26-11-33-21-18-13(20(30)14(22(31)32)10-29(18)26)9-16(24)19(21)28-6-4-27(5-7-28)17-3-2-12(25)8-15(17)23/h2-3,8-10H,4-7,11,25H2,1H3,(H,31,32)
• InChIKey: WCCBYUQATCGADR-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 104.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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 6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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 67084499) is 6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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 6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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 6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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 CN1COc2c(N3CCN(c4ccc(N)cc4F)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of 6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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 WCCBYUQATCGADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O4/c1-26-11-33-21-18-13(20(30)14(22(31)32)10-29(18)26)9-16(24)19(21)28-6-4-27(5-7-28)17-3-2-12(25)8-15(17)23/h2-3,8-10H,4-7,11,25H2,1H3,(H,31,32).

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

6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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 457.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-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 67084499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).