6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

C20H20FN5O2 — CID 66717248

IUPAC6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1Oc2c(F)cc(CN3CCN(c4ccc(C#N)cn4)CC3)cc2NC1=O
InChIInChI=1S/C20H20FN5O2/c1-13-20(27)24-17-9-15(8-16(21)19(17)28-13)12-25-4-6-26(7-5-25)18-3-2-14(10-22)11-23-18/h2-3,8-9,11,13H,4-7,12H2,1H3,(H,24,27)
InChIKeyBVSYGOJSUPNJRP-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.13
Rot. Bonds3

About 6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 66717248) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID66717248
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1Oc2c(F)cc(CN3CCN(c4ccc(C#N)cn4)CC3)cc2NC1=O
InChIInChI=1S/C20H20FN5O2/c1-13-20(27)24-17-9-15(8-16(21)19(17)28-13)12-25-4-6-26(7-5-25)18-3-2-14(10-22)11-23-18/h2-3,8-9,11,13H,4-7,12H2,1H3,(H,24,27)
InChIKeyBVSYGOJSUPNJRP-UHFFFAOYSA-N
XLogP2.13
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 66717248) is 6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is CC1Oc2c(F)cc(CN3CCN(c4ccc(C#N)cn4)CC3)cc2NC1=O.
What is the InChIKey of 6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is BVSYGOJSUPNJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-13-20(27)24-17-9-15(8-16(21)19(17)28-13)12-25-4-6-26(7-5-25)18-3-2-14(10-22)11-23-18/h2-3,8-9,11,13H,4-7,12H2,1H3,(H,24,27).
What are the key properties of 6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 381.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 66717248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).