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

C25H27FN4O2 — CID 10433062

IUPAC6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCCc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIInChI=1S/C25H27FN4O2/c1-17-4-6-20-21(27-17)14-19(26)15-23(20)30-11-9-29(10-12-30)8-2-3-18-5-7-24-22(13-18)28-25(31)16-32-24/h4-7,13-15H,2-3,8-12,16H2,1H3,(H,28,31)
InChIKeyCOSYJBUAAKUAHA-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.77
Rot. Bonds5

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

6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10433062) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
PubChem CID10433062
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCCc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIInChI=1S/C25H27FN4O2/c1-17-4-6-20-21(27-17)14-19(26)15-23(20)30-11-9-29(10-12-30)8-2-3-18-5-7-24-22(13-18)28-25(31)16-32-24/h4-7,13-15H,2-3,8-12,16H2,1H3,(H,28,31)
InChIKeyCOSYJBUAAKUAHA-UHFFFAOYSA-N
XLogP3.77
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 68947676
6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 129186540
6-[3-(4-quinolin-2-ylpiperazin-1-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 10363755
6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 68941662
6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10073139
6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 10159927
6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 10225553
6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10429675
6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 58896923
6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine
CID 150077960
6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one
CID 10184428
6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one
CID 10411501

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one (CID 10433062) is 6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(N3CCN(CCCc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1.
What is the InChIKey of 6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is COSYJBUAAKUAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-17-4-6-20-21(27-17)14-19(26)15-23(20)30-11-9-29(10-12-30)8-2-3-18-5-7-24-22(13-18)28-25(31)16-32-24/h4-7,13-15H,2-3,8-12,16H2,1H3,(H,28,31).
What are the key properties of 6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 434.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10433062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).