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

C23H22ClFN2O6 — CID 134226448

IUPACmethyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c(Cl)c1
InChIInChI=1S/C23H22ClFN2O6/c1-31-23(30)14-2-3-19(16(24)8-14)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)
InChIKeyINEUVELNPZFKBX-UHFFFAOYSA-N
MW476.89 g/mol
LogP3.53
Rot. Bonds5

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

methyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate (PubChem CID 134226448) has the molecular formula C23H22ClFN2O6 and a molecular weight of 476.89 g/mol. Its IUPAC name is methyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate
PubChem CID134226448
Molecular FormulaC23H22ClFN2O6
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Namemethyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c(Cl)c1
InChIInChI=1S/C23H22ClFN2O6/c1-31-23(30)14-2-3-19(16(24)8-14)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)
InChIKeyINEUVELNPZFKBX-UHFFFAOYSA-N
XLogP3.53
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate?
The IUPAC name of methyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate (CID 134226448) is methyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate?
The InChIKey is INEUVELNPZFKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O6/c1-31-23(30)14-2-3-19(16(24)8-14)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 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate?
methyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate has a molecular weight of 476.89 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 134226448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).