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

C29H32FN5O4 — CID 159421700

IUPAC5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4F)N(C)C(=O)CO5)CC3)cccc2n1.O=C1COC=CN1
InChIInChI=1S/C25H27FN4O2.C4H5NO2/c1-17-6-8-19-20(27-17)4-3-5-21(19)30-14-12-29(13-15-30)11-10-18-7-9-22-25(24(18)26)28(2)23(31)16-32-22;6-4-3-7-2-1-5-4/h3-9H,10-16H2,1-2H3;1-2H,3H2,(H,5,6)
InChIKeyLPVOZEWKFPPNFW-UHFFFAOYSA-N
MW533.60 g/mol
LogP3.01
Rot. Bonds4

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

5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one (PubChem CID 159421700) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is 5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one.

Molecular Properties

Compound Name5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one
PubChem CID159421700
Molecular FormulaC29H32FN5O4
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Name5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4F)N(C)C(=O)CO5)CC3)cccc2n1.O=C1COC=CN1
InChIInChI=1S/C25H27FN4O2.C4H5NO2/c1-17-6-8-19-20(27-17)4-3-5-21(19)30-14-12-29(13-15-30)11-10-18-7-9-22-25(24(18)26)28(2)23(31)16-32-22;6-4-3-7-2-1-5-4/h3-9H,10-16H2,1-2H3;1-2H,3H2,(H,5,6)
InChIKeyLPVOZEWKFPPNFW-UHFFFAOYSA-N
XLogP3.01
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

5-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 91453986
6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 68947676
5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 57444350
3-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3a,4-dihydro-3H-triazolo[5,1-c][1,4]benzoxazine
CID 143193470
5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 57444355
6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol
CID 58064240
6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4,5-dihydrotetrazolo[1,5-a]quinoline
CID 58064214
6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 10433062
7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
CID 143193443
2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde
CID 174516355
8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10320823
3-methoxy-1-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]pyridin-2-one;hydrochloride
CID 67098449

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one?
The IUPAC name of 5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one (CID 159421700) is 5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one.
What is the SMILES notation for 5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one?
The canonical SMILES for 5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one is Cc1ccc2c(N3CCN(CCc4ccc5c(c4F)N(C)C(=O)CO5)CC3)cccc2n1.O=C1COC=CN1.
What is the InChIKey of 5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one?
The InChIKey is LPVOZEWKFPPNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2.C4H5NO2/c1-17-6-8-19-20(27-17)4-3-5-21(19)30-14-12-29(13-15-30)11-10-18-7-9-22-25(24(18)26)28(2)23(31)16-32-22;6-4-3-7-2-1-5-4/h3-9H,10-16H2,1-2H3;1-2H,3H2,(H,5,6).
What are the key properties of 5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one?
5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one has a molecular weight of 533.60 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one;4H-1,4-oxazin-3-one is sourced from PubChem (CID 159421700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).