6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one

C26H28FN3O3 — CID 10138727

IUPAC6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIInChI=1S/C26H28FN3O3/c1-17-2-4-21-22(28-17)14-20(27)15-25(21)32-11-10-30-8-6-18(7-9-30)12-19-3-5-24-23(13-19)29-26(31)16-33-24/h2-5,13-15,18H,6-12,16H2,1H3,(H,29,31)
InChIKeyVQMKNQCYRARFEO-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.35
Rot. Bonds6

About 6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one

6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10138727) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID10138727
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIInChI=1S/C26H28FN3O3/c1-17-2-4-21-22(28-17)14-20(27)15-25(21)32-11-10-30-8-6-18(7-9-30)12-19-3-5-24-23(13-19)29-26(31)16-33-24/h2-5,13-15,18H,6-12,16H2,1H3,(H,29,31)
InChIKeyVQMKNQCYRARFEO-UHFFFAOYSA-N
XLogP4.35
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 10138727) is 6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1.
What is the InChIKey of 6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VQMKNQCYRARFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-17-2-4-21-22(28-17)14-20(27)15-25(21)32-11-10-30-8-6-18(7-9-30)12-19-3-5-24-23(13-19)29-26(31)16-33-24/h2-5,13-15,18H,6-12,16H2,1H3,(H,29,31).
What are the key properties of 6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 449.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10138727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).