8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

C27H28F3N5O2 — CID 139410023

About 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 139410023) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
• PubChem CID: 139410023
• Molecular Formula: C27H28F3N5O2
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
• SMILES: CC1Oc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ccc3F)cc2N(C(C)C)C1=O
• InChI: InChI=1S/C27H28F3N5O2/c1-15(2)35-23-13-17(12-21(30)26(23)37-16(3)27(35)36)25-19(28)5-7-24(33-25)32-18-4-6-22(20(29)14-18)34-10-8-31-9-11-34/h4-7,12-16,31H,8-11H2,1-3H3,(H,32,33)
• InChIKey: GZNLBWIZKQZARI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The IUPAC name of 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (CID 139410023) is 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.

What is the SMILES notation for 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The canonical SMILES for 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is CC1Oc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ccc3F)cc2N(C(C)C)C1=O.

What is the InChIKey of 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The InChIKey is GZNLBWIZKQZARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-15(2)35-23-13-17(12-21(30)26(23)37-16(3)27(35)36)25-19(28)5-7-24(33-25)32-18-4-6-22(20(29)14-18)34-10-8-31-9-11-34/h4-7,12-16,31H,8-11H2,1-3H3,(H,32,33).

What are the key properties of 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 511.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 139410023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).