4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one

C26H24FN3O3 — CID 53012451

IUPAC4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H24FN3O3/c27-21-9-6-19(7-10-21)17-30-23-16-20(8-11-24(23)33-18-25(30)31)26(32)29-14-12-28(13-15-29)22-4-2-1-3-5-22/h1-11,16H,12-15,17-18H2
InChIKeyITZKQXGWRLHEAQ-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.71
Rot. Bonds4

About 4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one

4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 53012451) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
PubChem CID53012451
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H24FN3O3/c27-21-9-6-19(7-10-21)17-30-23-16-20(8-11-24(23)33-18-25(30)31)26(32)29-14-12-28(13-15-29)22-4-2-1-3-5-22/h1-11,16H,12-15,17-18H2
InChIKeyITZKQXGWRLHEAQ-UHFFFAOYSA-N
XLogP3.71
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 53012453
(11R)-5-[(4-fluorophenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98212059
6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
CID 3277029
N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012382
2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 53012847
N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023929
4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356221
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 3640515
7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
CID 3552821
6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 3956137
N-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023913
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 52998609

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one (CID 53012451) is 4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one is O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is ITZKQXGWRLHEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c27-21-9-6-19(7-10-21)17-30-23-16-20(8-11-24(23)33-18-25(30)31)26(32)29-14-12-28(13-15-29)22-4-2-1-3-5-22/h1-11,16H,12-15,17-18H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 445.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 53012451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).