[1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate

C27H28FN3O3 — CID 143166401

IUPAC[1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ccc(-c3cccc4c3OCCN4c3ccc(C)cn3)cc2F)CC1
InChIInChI=1S/C27H28FN3O3/c1-18-6-9-26(29-17-18)31-14-15-33-27-22(4-3-5-25(27)31)20-7-8-24(23(28)16-20)30-12-10-21(11-13-30)34-19(2)32/h3-9,16-17,21H,10-15H2,1-2H3
InChIKeyMNCZESAGSIKQID-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.26
Rot. Bonds4

About [1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate

[1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate (PubChem CID 143166401) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is [1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate
PubChem CID143166401
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name[1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ccc(-c3cccc4c3OCCN4c3ccc(C)cn3)cc2F)CC1
InChIInChI=1S/C27H28FN3O3/c1-18-6-9-26(29-17-18)31-14-15-33-27-22(4-3-5-25(27)31)20-7-8-24(23(28)16-20)30-12-10-21(11-13-30)34-19(2)32/h3-9,16-17,21H,10-15H2,1-2H3
InChIKeyMNCZESAGSIKQID-UHFFFAOYSA-N
XLogP5.26
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate (CID 143166401) is [1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate is CC(=O)OC1CCN(c2ccc(-c3cccc4c3OCCN4c3ccc(C)cn3)cc2F)CC1.
What is the InChIKey of [1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate?
The InChIKey is MNCZESAGSIKQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-18-6-9-26(29-17-18)31-14-15-33-27-22(4-3-5-25(27)31)20-7-8-24(23(28)16-20)30-12-10-21(11-13-30)34-19(2)32/h3-9,16-17,21H,10-15H2,1-2H3.
What are the key properties of [1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate?
[1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate has a molecular weight of 461.54 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-4-[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-8-yl]phenyl]piperidin-4-yl] acetate is sourced from PubChem (CID 143166401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).