ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate

C30H31FN2O5 — CID 86727386

IUPACethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CN(C(c4ccccc4)c4ccccc4)C3)cc21
InChIInChI=1S/C30H31FN2O5/c1-4-36-29(35)20(2)33-24-16-25(23(31)15-26(24)37-17-27(33)34)38-30(3)18-32(19-30)28(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,20,28H,4,17-19H2,1-3H3
InChIKeyXGIXBRSPHQRZSX-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.75
Rot. Bonds8

About ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate

ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate (PubChem CID 86727386) has the molecular formula C30H31FN2O5 and a molecular weight of 518.59 g/mol. Its IUPAC name is ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate
PubChem CID86727386
Molecular FormulaC30H31FN2O5
Molecular Weight518.59 g/mol
Exact Mass518.22
IUPAC Nameethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CN(C(c4ccccc4)c4ccccc4)C3)cc21
InChIInChI=1S/C30H31FN2O5/c1-4-36-29(35)20(2)33-24-16-25(23(31)15-26(24)37-17-27(33)34)38-30(3)18-32(19-30)28(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,20,28H,4,17-19H2,1-3H3
InChIKeyXGIXBRSPHQRZSX-UHFFFAOYSA-N
XLogP4.75
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate with MolForge

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Related Compounds

N-[4-(2-Fluoro-benzyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl]-2-methoxy-acetamide
CID 18524667
ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 57398233
ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3-fluorophenyl)methyl]amino]-2-oxoacetate
CID 57398234
(3-Oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetic acid 1-(4-fluoro-benzylcarbamoyl)-ethyl ester
CID 24793395
1-(2,5-Dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 46035910
ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate
CID 71450784
ethyl 2-[benzyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate
CID 71461552
N-(2,5-dimethoxyphenyl)-2-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 1455753
(2Z)-2-benzylidene-4-[3-(dimethylamino)propyl]-6-methoxy-1,4-benzoxazin-3-one;hydrochloride
CID 12348509
7-[(4-Fluorophenyl)methyl-methylamino]-4-methyl-1,4-benzoxazin-3-one
CID 24886669
1-(2,5-Dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 46035909
4-[(2,4-Difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 46035914

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The IUPAC name of ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate (CID 86727386) is ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate.
What is the SMILES notation for ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The canonical SMILES for ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate is CCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CN(C(c4ccccc4)c4ccccc4)C3)cc21.
What is the InChIKey of ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The InChIKey is XGIXBRSPHQRZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O5/c1-4-36-29(35)20(2)33-24-16-25(23(31)15-26(24)37-17-27(33)34)38-30(3)18-32(19-30)28(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,20,28H,4,17-19H2,1-3H3.
What are the key properties of ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate?
ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate has a molecular weight of 518.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate is sourced from PubChem (CID 86727386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).