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

C19H20FN3O2 — CID 11256326

IUPAC1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2c(N3CCNCC3)cccc2N1Cc1cccc(F)c1
InChIInChI=1S/C19H20FN3O2/c20-15-4-1-3-14(11-15)12-23-18-6-2-5-17(16(18)13-25-19(23)24)22-9-7-21-8-10-22/h1-6,11,21H,7-10,12-13H2
InChIKeyCZRPTAXTPDFGFM-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.89
Rot. Bonds3

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

1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one (PubChem CID 11256326) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one
PubChem CID11256326
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2c(N3CCNCC3)cccc2N1Cc1cccc(F)c1
InChIInChI=1S/C19H20FN3O2/c20-15-4-1-3-14(11-15)12-23-18-6-2-5-17(16(18)13-25-19(23)24)22-9-7-21-8-10-22/h1-6,11,21H,7-10,12-13H2
InChIKeyCZRPTAXTPDFGFM-UHFFFAOYSA-N
XLogP2.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydroquinazolin-2-one
CID 11210427
1-[(3-chlorophenyl)methyl]-5-piperazin-1-yl-3,4-dihydroquinazolin-2-one
CID 11428267
1-[(4-fluorophenyl)methyl]-3-methyl-5-piperazin-1-yl-4H-quinazolin-2-one;hydrochloride
CID 18444456
3-bromo-1-[(3-fluorophenyl)methyl]-4-piperazin-1-ylpyridin-2-one
CID 174481544
4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride
CID 141090256
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
1-[(4-methylphenyl)methyl]-5-piperazin-1-yl-3,4-dihydroquinazolin-2-one
CID 143078873
5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
CID 11509620
5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 20890408
tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate
CID 159067716
5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
CID 11711826
1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole
CID 117099598

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one (CID 11256326) is 1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one is O=C1OCc2c(N3CCNCC3)cccc2N1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one?
The InChIKey is CZRPTAXTPDFGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c20-15-4-1-3-14(11-15)12-23-18-6-2-5-17(16(18)13-25-19(23)24)22-9-7-21-8-10-22/h1-6,11,21H,7-10,12-13H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one?
1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one has a molecular weight of 341.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11256326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).