methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate

C18H23FN4O5 — CID 75306215

IUPACmethyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)CC1NC(=O)CC(N2CCOCC2)N1
InChIInChI=1S/C18H23FN4O5/c1-27-18(26)12-8-11(19)2-3-13(12)20-16(24)9-14-21-15(10-17(25)22-14)23-4-6-28-7-5-23/h2-3,8,14-15,21H,4-7,9-10H2,1H3,(H,20,24)(H,22,25)
InChIKeyBBONVVBFNAMNGK-UHFFFAOYSA-N
MW394.40 g/mol
LogP0.03
Rot. Bonds5

About methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate

methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate (PubChem CID 75306215) has the molecular formula C18H23FN4O5 and a molecular weight of 394.40 g/mol. Its IUPAC name is methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate
PubChem CID75306215
Molecular FormulaC18H23FN4O5
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Namemethyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)CC1NC(=O)CC(N2CCOCC2)N1
InChIInChI=1S/C18H23FN4O5/c1-27-18(26)12-8-11(19)2-3-13(12)20-16(24)9-14-21-15(10-17(25)22-14)23-4-6-28-7-5-23/h2-3,8,14-15,21H,4-7,9-10H2,1H3,(H,20,24)(H,22,25)
InChIKeyBBONVVBFNAMNGK-UHFFFAOYSA-N
XLogP0.03
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate (CID 75306215) is methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate is COC(=O)c1cc(F)ccc1NC(=O)CC1NC(=O)CC(N2CCOCC2)N1.
What is the InChIKey of methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate?
The InChIKey is BBONVVBFNAMNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O5/c1-27-18(26)12-8-11(19)2-3-13(12)20-16(24)9-14-21-15(10-17(25)22-14)23-4-6-28-7-5-23/h2-3,8,14-15,21H,4-7,9-10H2,1H3,(H,20,24)(H,22,25).
What are the key properties of methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate?
methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate has a molecular weight of 394.40 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[[2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 75306215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).