N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C24H16FN5O4 — CID 66507306

About N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 66507306) has the molecular formula C24H16FN5O4 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 66507306
• Molecular Formula: C24H16FN5O4
• Molecular Weight: 457.42 g/mol
• Exact Mass: 457.12
• IUPAC Name: N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: O=C(Nn1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H16FN5O4/c25-16-4-1-14(2-5-16)17-13-27-30-19-7-8-29(24(32)18(19)12-26-22(17)30)28-23(31)15-3-6-20-21(11-15)34-10-9-33-20/h1-8,11-13H,9-10H2,(H,28,31)
• InChIKey: PXPNXSHWESXBOT-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.42
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 66507306) is N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nn1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is PXPNXSHWESXBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5O4/c25-16-4-1-14(2-5-16)17-13-27-30-19-7-8-29(24(32)18(19)12-26-22(17)30)28-23(31)15-3-6-20-21(11-15)34-10-9-33-20/h1-8,11-13H,9-10H2,(H,28,31).

What are the key properties of N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 66507306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).