ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate

C24H28FN3O4 — CID 14304629

IUPACethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OC(CCCN1CCN(c3ccc(F)cc3)CC1)C(=O)N2
InChIInChI=1S/C24H28FN3O4/c1-2-31-24(30)17-5-10-20-22(16-17)32-21(23(29)26-20)4-3-11-27-12-14-28(15-13-27)19-8-6-18(25)7-9-19/h5-10,16,21H,2-4,11-15H2,1H3,(H,26,29)
InChIKeySDOHMXWXTNUICE-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.30
Rot. Bonds7

About ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate

ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 14304629) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID14304629
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Nameethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OC(CCCN1CCN(c3ccc(F)cc3)CC1)C(=O)N2
InChIInChI=1S/C24H28FN3O4/c1-2-31-24(30)17-5-10-20-22(16-17)32-21(23(29)26-20)4-3-11-27-12-14-28(15-13-27)19-8-6-18(25)7-9-19/h5-10,16,21H,2-4,11-15H2,1H3,(H,26,29)
InChIKeySDOHMXWXTNUICE-UHFFFAOYSA-N
XLogP3.30
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate with MolForge

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Related Compounds

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 14304624
(2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one
CID 14304653
2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate
CID 58511927
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate
CID 58511883
6-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;hydrochloride
CID 69114845
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51605222
ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 46505561
ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate
CID 58324502
ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 46371760
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 14304629) is ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate is CCOC(=O)c1ccc2c(c1)OC(CCCN1CCN(c3ccc(F)cc3)CC1)C(=O)N2.
What is the InChIKey of ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is SDOHMXWXTNUICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-2-31-24(30)17-5-10-20-22(16-17)32-21(23(29)26-20)4-3-11-27-12-14-28(15-13-27)19-8-6-18(25)7-9-19/h5-10,16,21H,2-4,11-15H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 441.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 14304629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).