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

IUPAC8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC1Oc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ccc3F)cc2N(C(C)C)C1=O
InChIInChI=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)
InChIKeyGZNLBWIZKQZARI-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.84
Rot. Bonds5

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 Name8-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 CID139410023
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name8-fluoro-6-[3-fluoro-6-(3-fluoro-4-piperazin-1-ylanilino)-2-pyridinyl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC1Oc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ccc3F)cc2N(C(C)C)C1=O
InChIInChI=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)
InChIKeyGZNLBWIZKQZARI-UHFFFAOYSA-N
XLogP4.84
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).