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

C25H28N4O2 — CID 10319737

IUPAC6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3C)cccc2n1
InChIInChI=1S/C25H28N4O2/c1-17-6-8-20-21(26-17)4-3-5-23(20)29-13-12-28(15-18(29)2)11-10-19-7-9-24-22(14-19)27-25(30)16-31-24/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,27,30)
InChIKeyMSFUUIPBIBJYNX-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.63
Rot. Bonds4

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

6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10319737) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID10319737
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3C)cccc2n1
InChIInChI=1S/C25H28N4O2/c1-17-6-8-20-21(26-17)4-3-5-23(20)29-13-12-28(15-18(29)2)11-10-19-7-9-24-22(14-19)27-25(30)16-31-24/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,27,30)
InChIKeyMSFUUIPBIBJYNX-UHFFFAOYSA-N
XLogP3.63
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 10319737) is 6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3C)cccc2n1.
What is the InChIKey of 6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MSFUUIPBIBJYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17-6-8-20-21(26-17)4-3-5-23(20)29-13-12-28(15-18(29)2)11-10-19-7-9-24-22(14-19)27-25(30)16-31-24/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,27,30).
What are the key properties of 6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 416.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10319737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).