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

C29H28N4O2 — CID 10073139

IUPAC6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCN3CCN(c4cccc5nc(-c6ccccc6)ccc45)CC3)cc2N1
InChIInChI=1S/C29H28N4O2/c34-29-20-35-28-12-9-21(19-26(28)31-29)13-14-32-15-17-33(18-16-32)27-8-4-7-25-23(27)10-11-24(30-25)22-5-2-1-3-6-22/h1-12,19H,13-18,20H2,(H,31,34)
InChIKeyZSANFFXRVWPAJC-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.60
Rot. Bonds5

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

6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10073139) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID10073139
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCN3CCN(c4cccc5nc(-c6ccccc6)ccc45)CC3)cc2N1
InChIInChI=1S/C29H28N4O2/c34-29-20-35-28-12-9-21(19-26(28)31-29)13-14-32-15-17-33(18-16-32)27-8-4-7-25-23(27)10-11-24(30-25)22-5-2-1-3-6-22/h1-12,19H,13-18,20H2,(H,31,34)
InChIKeyZSANFFXRVWPAJC-UHFFFAOYSA-N
XLogP4.60
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10429675
6-[3-(4-quinolin-2-ylpiperazin-1-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 10363755
7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 19752235
6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 10433062
6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 58896923
6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 129186540
6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 21263905
6-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-1,3-dihydroindol-2-one
CID 15054208
6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 68941662
5-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-1,3-dihydroindol-2-one
CID 11176199
6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 10159927
5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 57444355

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 10073139) is 6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CCN3CCN(c4cccc5nc(-c6ccccc6)ccc45)CC3)cc2N1.
What is the InChIKey of 6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZSANFFXRVWPAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c34-29-20-35-28-12-9-21(19-26(28)31-29)13-14-32-15-17-33(18-16-32)27-8-4-7-25-23(27)10-11-24(30-25)22-5-2-1-3-6-22/h1-12,19H,13-18,20H2,(H,31,34).
What are the key properties of 6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 464.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10073139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).