6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C25H28F2N4O3 — CID 139510054

IUPAC6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)CC2N1
InChIInChI=1S/C25H28F2N4O3/c26-19-5-1-17(2-6-19)24(18-3-7-20(27)8-4-18)29-11-13-30(14-12-29)25(33)31-10-9-22-21(15-31)28-23(32)16-34-22/h1-8,21-22,24H,9-16H2,(H,28,32)
InChIKeyBGKLSLYWQQOITJ-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.38
Rot. Bonds3

About 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 139510054) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID139510054
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)CC2N1
InChIInChI=1S/C25H28F2N4O3/c26-19-5-1-17(2-6-19)24(18-3-7-20(27)8-4-18)29-11-13-30(14-12-29)25(33)31-10-9-22-21(15-31)28-23(32)16-34-22/h1-8,21-22,24H,9-16H2,(H,28,32)
InChIKeyBGKLSLYWQQOITJ-UHFFFAOYSA-N
XLogP2.38
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 139510054) is 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1COC2CCN(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)CC2N1.
What is the InChIKey of 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is BGKLSLYWQQOITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c26-19-5-1-17(2-6-19)24(18-3-7-20(27)8-4-18)29-11-13-30(14-12-29)25(33)31-10-9-22-21(15-31)28-23(32)16-34-22/h1-8,21-22,24H,9-16H2,(H,28,32).
What are the key properties of 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 470.52 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 139510054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).