methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate

C22H23FN4O4 — CID 140894205

IUPACmethyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc3cnn(C)c3c2)c(F)c1
InChIInChI=1S/C22H23FN4O4/c1-25-20-12-18(6-5-16(20)13-24-25)27(22(29)26-7-9-31-10-8-26)14-17-4-3-15(11-19(17)23)21(28)30-2/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyBDEAVZMMNJTWMF-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.96
Rot. Bonds4

About methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate

methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate (PubChem CID 140894205) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate
PubChem CID140894205
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Namemethyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc3cnn(C)c3c2)c(F)c1
InChIInChI=1S/C22H23FN4O4/c1-25-20-12-18(6-5-16(20)13-24-25)27(22(29)26-7-9-31-10-8-26)14-17-4-3-15(11-19(17)23)21(28)30-2/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyBDEAVZMMNJTWMF-UHFFFAOYSA-N
XLogP2.96
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate (CID 140894205) is methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc3cnn(C)c3c2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate?
The InChIKey is BDEAVZMMNJTWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-25-20-12-18(6-5-16(20)13-24-25)27(22(29)26-7-9-31-10-8-26)14-17-4-3-15(11-19(17)23)21(28)30-2/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate?
methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate has a molecular weight of 426.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 140894205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).