methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate

C23H22F2N2O6 — CID 134226366

IUPACmethyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cc(F)ccc1OCC1CCN(C(=O)c2cc3c(cc2F)OCC(=O)N3)CC1
InChIInChI=1S/C23H22F2N2O6/c1-31-23(30)16-8-14(24)2-3-19(16)32-11-13-4-6-27(7-5-13)22(29)15-9-18-20(10-17(15)25)33-12-21(28)26-18/h2-3,8-10,13H,4-7,11-12H2,1H3,(H,26,28)
InChIKeyLUAITQZQVKYERR-UHFFFAOYSA-N
MW460.43 g/mol
LogP3.01
Rot. Bonds5

About methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate

methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate (PubChem CID 134226366) has the molecular formula C23H22F2N2O6 and a molecular weight of 460.43 g/mol. Its IUPAC name is methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate
PubChem CID134226366
Molecular FormulaC23H22F2N2O6
Molecular Weight460.43 g/mol
Exact Mass460.14
IUPAC Namemethyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cc(F)ccc1OCC1CCN(C(=O)c2cc3c(cc2F)OCC(=O)N3)CC1
InChIInChI=1S/C23H22F2N2O6/c1-31-23(30)16-8-14(24)2-3-19(16)32-11-13-4-6-27(7-5-13)22(29)15-9-18-20(10-17(15)25)33-12-21(28)26-18/h2-3,8-10,13H,4-7,11-12H2,1H3,(H,26,28)
InChIKeyLUAITQZQVKYERR-UHFFFAOYSA-N
XLogP3.01
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
CID 134226665
7-fluoro-6-[4-(pyrazolo[1,5-a]pyridin-7-yloxymethyl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 134226354
6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226666
6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226324
6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226515
6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226276
6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226643
6-[3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226683
6-[3-[[4-chloro-2-(1-methylpyrazol-3-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226513
6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226583
6-[3-[[4-chloro-2-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226469
7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 134239099

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate?
The IUPAC name of methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate (CID 134226366) is methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate is COC(=O)c1cc(F)ccc1OCC1CCN(C(=O)c2cc3c(cc2F)OCC(=O)N3)CC1.
What is the InChIKey of methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate?
The InChIKey is LUAITQZQVKYERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O6/c1-31-23(30)16-8-14(24)2-3-19(16)32-11-13-4-6-27(7-5-13)22(29)15-9-18-20(10-17(15)25)33-12-21(28)26-18/h2-3,8-10,13H,4-7,11-12H2,1H3,(H,26,28).
What are the key properties of methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate?
methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate has a molecular weight of 460.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 134226366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).