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

C24H25FN4O2 — CID 10477223

IUPAC6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIInChI=1S/C24H25FN4O2/c1-16-2-4-19-20(26-16)13-18(25)14-22(19)29-10-8-28(9-11-29)7-6-17-3-5-23-21(12-17)27-24(30)15-31-23/h2-5,12-14H,6-11,15H2,1H3,(H,27,30)
InChIKeyWSZIRDQCNHJKBA-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.38
Rot. Bonds4

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

6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10477223) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID10477223
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIInChI=1S/C24H25FN4O2/c1-16-2-4-19-20(26-16)13-18(25)14-22(19)29-10-8-28(9-11-29)7-6-17-3-5-23-21(12-17)27-24(30)15-31-23/h2-5,12-14H,6-11,15H2,1H3,(H,27,30)
InChIKeyWSZIRDQCNHJKBA-UHFFFAOYSA-N
XLogP3.38
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Lensiprazine
CID 9954003
6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 9909089
SB-649,915
CID 10296414
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methylquinazolin-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11155432
7-fluoro-6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 9934284
6-[2-[4-(2-methyl-1H-indol-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 9977716
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-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10071738
6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10073139

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 10477223) is 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1.
What is the InChIKey of 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WSZIRDQCNHJKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-16-2-4-19-20(26-16)13-18(25)14-22(19)29-10-8-28(9-11-29)7-6-17-3-5-23-21(12-17)27-24(30)15-31-23/h2-5,12-14H,6-11,15H2,1H3,(H,27,30).
What are the key properties of 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 420.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10477223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).