methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate

C22H21FN4O5 — CID 134362053

IUPACmethyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)cc(Nc2ccnc3c(C)ccc(F)c23)c1[N+](=O)[O-]
InChIInChI=1S/C22H21FN4O5/c1-13-3-4-16(23)19-17(5-6-24-20(13)19)25-18-12-14(26-7-9-32-10-8-26)11-15(22(28)31-2)21(18)27(29)30/h3-6,11-12H,7-10H2,1-2H3,(H,24,25)
InChIKeyBDMRMPLUAJVBMY-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.96
Rot. Bonds5

About methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate

methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate (PubChem CID 134362053) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
PubChem CID134362053
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Namemethyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)cc(Nc2ccnc3c(C)ccc(F)c23)c1[N+](=O)[O-]
InChIInChI=1S/C22H21FN4O5/c1-13-3-4-16(23)19-17(5-6-24-20(13)19)25-18-12-14(26-7-9-32-10-8-26)11-15(22(28)31-2)21(18)27(29)30/h3-6,11-12H,7-10H2,1-2H3,(H,24,25)
InChIKeyBDMRMPLUAJVBMY-UHFFFAOYSA-N
XLogP3.96
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
The IUPAC name of methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate (CID 134362053) is methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate.
What is the SMILES notation for methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
The canonical SMILES for methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate is COC(=O)c1cc(N2CCOCC2)cc(Nc2ccnc3c(C)ccc(F)c23)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
The InChIKey is BDMRMPLUAJVBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5/c1-13-3-4-16(23)19-17(5-6-24-20(13)19)25-18-12-14(26-7-9-32-10-8-26)11-15(22(28)31-2)21(18)27(29)30/h3-6,11-12H,7-10H2,1-2H3,(H,24,25).
What are the key properties of methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate has a molecular weight of 440.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate is sourced from PubChem (CID 134362053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).