8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one

C24H24F2N4O3 — CID 68940555

IUPAC8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CC(O)c4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIInChI=1S/C24H24F2N4O3/c1-14-2-3-17-19(27-14)10-16(25)11-21(17)30-6-4-29(5-7-30)12-22(31)15-8-18(26)24-20(9-15)28-23(32)13-33-24/h2-3,8-11,22,31H,4-7,12-13H2,1H3,(H,28,32)
InChIKeyWFTGVYSIJMMCJG-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.01
Rot. Bonds4

About 8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one

8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 68940555) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
PubChem CID68940555
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CC(O)c4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIInChI=1S/C24H24F2N4O3/c1-14-2-3-17-19(27-14)10-16(25)11-21(17)30-6-4-29(5-7-30)12-22(31)15-8-18(26)24-20(9-15)28-23(32)13-33-24/h2-3,8-11,22,31H,4-7,12-13H2,1H3,(H,28,32)
InChIKeyWFTGVYSIJMMCJG-UHFFFAOYSA-N
XLogP3.01
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one (CID 68940555) is 8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(N3CCN(CC(O)c4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1.
What is the InChIKey of 8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WFTGVYSIJMMCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-14-2-3-17-19(27-14)10-16(25)11-21(17)30-6-4-29(5-7-30)12-22(31)15-8-18(26)24-20(9-15)28-23(32)13-33-24/h2-3,8-11,22,31H,4-7,12-13H2,1H3,(H,28,32).
What are the key properties of 8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 454.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 68940555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).