1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine

C25H27FN4O2 — CID 90070220

IUPAC1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
SMILESCOc1cc(F)cc(-c2cncc(-c3ccc4c(c3)NCCO4)c2N2CCC(N)CC2)c1
InChIInChI=1S/C25H27FN4O2/c1-31-20-11-17(10-18(26)13-20)22-15-28-14-21(25(22)30-7-4-19(27)5-8-30)16-2-3-24-23(12-16)29-6-9-32-24/h2-3,10-15,19,29H,4-9,27H2,1H3
InChIKeyVYBOCDFLWFMKOC-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.30
Rot. Bonds4

About 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine

1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine (PubChem CID 90070220) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
PubChem CID90070220
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
SMILESCOc1cc(F)cc(-c2cncc(-c3ccc4c(c3)NCCO4)c2N2CCC(N)CC2)c1
InChIInChI=1S/C25H27FN4O2/c1-31-20-11-17(10-18(26)13-20)22-15-28-14-21(25(22)30-7-4-19(27)5-8-30)16-2-3-24-23(12-16)29-6-9-32-24/h2-3,10-15,19,29H,4-9,27H2,1H3
InChIKeyVYBOCDFLWFMKOC-UHFFFAOYSA-N
XLogP4.30
TPSA72.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine?
The IUPAC name of 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine (CID 90070220) is 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine is COc1cc(F)cc(-c2cncc(-c3ccc4c(c3)NCCO4)c2N2CCC(N)CC2)c1.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine?
The InChIKey is VYBOCDFLWFMKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-31-20-11-17(10-18(26)13-20)22-15-28-14-21(25(22)30-7-4-19(27)5-8-30)16-2-3-24-23(12-16)29-6-9-32-24/h2-3,10-15,19,29H,4-9,27H2,1H3.
What are the key properties of 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine?
1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine has a molecular weight of 434.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine is sourced from PubChem (CID 90070220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).