methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate

C23H21FN6O5 — CID 77212378

IUPACmethyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate
SMILESCOC(=O)Cn1nnc(-c2ccc(-c3noc(C)c3NC(=O)OC(C)c3ccccc3F)cc2)n1
InChIInChI=1S/C23H21FN6O5/c1-13(17-6-4-5-7-18(17)24)34-23(32)25-20-14(2)35-28-21(20)15-8-10-16(11-9-15)22-26-29-30(27-22)12-19(31)33-3/h4-11,13H,12H2,1-3H3,(H,25,32)
InChIKeyRKPIIFMVOMWBQO-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.93
Rot. Bonds7

About methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate

methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate (PubChem CID 77212378) has the molecular formula C23H21FN6O5 and a molecular weight of 480.46 g/mol. Its IUPAC name is methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate
PubChem CID77212378
Molecular FormulaC23H21FN6O5
Molecular Weight480.46 g/mol
Exact Mass480.16
IUPAC Namemethyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate
SMILESCOC(=O)Cn1nnc(-c2ccc(-c3noc(C)c3NC(=O)OC(C)c3ccccc3F)cc2)n1
InChIInChI=1S/C23H21FN6O5/c1-13(17-6-4-5-7-18(17)24)34-23(32)25-20-14(2)35-28-21(20)15-8-10-16(11-9-15)22-26-29-30(27-22)12-19(31)33-3/h4-11,13H,12H2,1-3H3,(H,25,32)
InChIKeyRKPIIFMVOMWBQO-UHFFFAOYSA-N
XLogP3.93
TPSA134.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate (CID 77212378) is methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate is COC(=O)Cn1nnc(-c2ccc(-c3noc(C)c3NC(=O)OC(C)c3ccccc3F)cc2)n1.
What is the InChIKey of methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate?
The InChIKey is RKPIIFMVOMWBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O5/c1-13(17-6-4-5-7-18(17)24)34-23(32)25-20-14(2)35-28-21(20)15-8-10-16(11-9-15)22-26-29-30(27-22)12-19(31)33-3/h4-11,13H,12H2,1-3H3,(H,25,32).
What are the key properties of methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate?
methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate has a molecular weight of 480.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate is sourced from PubChem (CID 77212378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).