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

C26H28FN3O3 — CID 10161028

IUPAC7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1
InChIInChI=1S/C26H28FN3O3/c1-17-5-6-20-22(28-17)3-2-4-24(20)32-12-11-30-9-7-18(8-10-30)13-19-14-23-25(15-21(19)27)33-16-26(31)29-23/h2-6,14-15,18H,7-13,16H2,1H3,(H,29,31)
InChIKeyXJPPJJAODBUHAJ-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.35
Rot. Bonds6

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

7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10161028) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID10161028
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1
InChIInChI=1S/C26H28FN3O3/c1-17-5-6-20-22(28-17)3-2-4-24(20)32-12-11-30-9-7-18(8-10-30)13-19-14-23-25(15-21(19)27)33-16-26(31)29-23/h2-6,14-15,18H,7-13,16H2,1H3,(H,29,31)
InChIKeyXJPPJJAODBUHAJ-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

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

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Launch Full Analysis

Related Compounds

6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 9909089
SB-649,915
CID 10296414
7-fluoro-6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 9934284
2-Methyl-5-[2-[4-[[3-(1-methylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
CID 9957376
4-Methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 9979309
6-[2-[4-(2,7-dimethylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10001971
4-Ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 10048342
6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one
CID 10048343
6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10073139
4-Methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one
CID 10114480
2-Methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
CID 10127424
2-(dimethylamino)-N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 10127673

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 10161028) is 7-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 7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1.
What is the InChIKey of 7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XJPPJJAODBUHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-17-5-6-20-22(28-17)3-2-4-24(20)32-12-11-30-9-7-18(8-10-30)13-19-14-23-25(15-21(19)27)33-16-26(31)29-23/h2-6,14-15,18H,7-13,16H2,1H3,(H,29,31).
What are the key properties of 7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
7-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 7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10161028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).