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

C26H27ClFN3O3 — CID 11248705

IUPAC6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIInChI=1S/C26H27ClFN3O3/c1-16-2-4-20-21(29-16)13-19(27)14-23(20)33-11-10-31-8-6-17(7-9-31)12-18-3-5-22-26(25(18)28)30-24(32)15-34-22/h2-5,13-14,17H,6-12,15H2,1H3,(H,30,32)
InChIKeyCDIJUVQEFYLOLF-UHFFFAOYSA-N
MW483.97 g/mol
LogP5.00
Rot. Bonds6

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

6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 11248705) has the molecular formula C26H27ClFN3O3 and a molecular weight of 483.97 g/mol. Its IUPAC name is 6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID11248705
Molecular FormulaC26H27ClFN3O3
Molecular Weight483.97 g/mol
Exact Mass483.17
IUPAC Name6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIInChI=1S/C26H27ClFN3O3/c1-16-2-4-20-21(29-16)13-19(27)14-23(20)33-11-10-31-8-6-17(7-9-31)12-18-3-5-22-26(25(18)28)30-24(32)15-34-22/h2-5,13-14,17H,6-12,15H2,1H3,(H,30,32)
InChIKeyCDIJUVQEFYLOLF-UHFFFAOYSA-N
XLogP5.00
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.97
LogP ≤ 55.00
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-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one (CID 11248705) is 6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one is Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1.
What is the InChIKey of 6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is CDIJUVQEFYLOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3/c1-16-2-4-20-21(29-16)13-19(27)14-23(20)33-11-10-31-8-6-17(7-9-31)12-18-3-5-22-26(25(18)28)30-24(32)15-34-22/h2-5,13-14,17H,6-12,15H2,1H3,(H,30,32).
What are the key properties of 6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one?
6-[[1-[2-(7-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 483.97 g/mol, XLogP of 5.00, 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-chloro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-5-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11248705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).