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

C26H28FN3O3 — CID 11328382

IUPAC5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C26H28FN3O3/c1-17-5-7-20-21(28-17)3-2-4-22(20)32-14-13-30-11-9-18(10-12-30)15-19-6-8-23-26(25(19)27)29-24(31)16-33-23/h2-8,18H,9-16H2,1H3,(H,29,31)
InChIKeySHPCYESCSNRVRW-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.35
Rot. Bonds6

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

5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 11328382) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID11328382
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C26H28FN3O3/c1-17-5-7-20-21(28-17)3-2-4-22(20)32-14-13-30-11-9-18(10-12-30)15-19-6-8-23-26(25(19)27)29-24(31)16-33-23/h2-8,18H,9-16H2,1H3,(H,29,31)
InChIKeySHPCYESCSNRVRW-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 5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 11328382) is 5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SHPCYESCSNRVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-17-5-7-20-21(28-17)3-2-4-22(20)32-14-13-30-11-9-18(10-12-30)15-19-6-8-23-26(25(19)27)29-24(31)16-33-23/h2-8,18H,9-16H2,1H3,(H,29,31).
What are the key properties of 5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
5-fluoro-6-[[1-[2-(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 5-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11328382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).