methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate

C25H25FN2O6 — CID 22050371

IUPACmethyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate
SMILESCOC(=O)NCc1cc(F)ccc1COc1cc(C)n(-c2cc(C(=O)OC)ccc2C)c(=O)c1
InChIInChI=1S/C25H25FN2O6/c1-15-5-6-17(24(30)32-3)11-22(15)28-16(2)9-21(12-23(28)29)34-14-18-7-8-20(26)10-19(18)13-27-25(31)33-4/h5-12H,13-14H2,1-4H3,(H,27,31)
InChIKeyAGEQVKTXFYCCKQ-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.82
Rot. Bonds7

About methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate

methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate (PubChem CID 22050371) has the molecular formula C25H25FN2O6 and a molecular weight of 468.48 g/mol. Its IUPAC name is methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate
PubChem CID22050371
Molecular FormulaC25H25FN2O6
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Namemethyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate
SMILESCOC(=O)NCc1cc(F)ccc1COc1cc(C)n(-c2cc(C(=O)OC)ccc2C)c(=O)c1
InChIInChI=1S/C25H25FN2O6/c1-15-5-6-17(24(30)32-3)11-22(15)28-16(2)9-21(12-23(28)29)34-14-18-7-8-20(26)10-19(18)13-27-25(31)33-4/h5-12H,13-14H2,1-4H3,(H,27,31)
InChIKeyAGEQVKTXFYCCKQ-UHFFFAOYSA-N
XLogP3.82
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate (CID 22050371) is methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate is COC(=O)NCc1cc(F)ccc1COc1cc(C)n(-c2cc(C(=O)OC)ccc2C)c(=O)c1.
What is the InChIKey of methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate?
The InChIKey is AGEQVKTXFYCCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O6/c1-15-5-6-17(24(30)32-3)11-22(15)28-16(2)9-21(12-23(28)29)34-14-18-7-8-20(26)10-19(18)13-27-25(31)33-4/h5-12H,13-14H2,1-4H3,(H,27,31).
What are the key properties of methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate?
methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate has a molecular weight of 468.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate is sourced from PubChem (CID 22050371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).