methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate

C21H18ClFN4O5 — CID 134361742

IUPACmethyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)cc(Nc2c(Cl)cnc3c(F)cccc23)c1[N+](=O)[O-]
InChIInChI=1S/C21H18ClFN4O5/c1-31-21(28)14-9-12(26-5-7-32-8-6-26)10-17(20(14)27(29)30)25-18-13-3-2-4-16(23)19(13)24-11-15(18)22/h2-4,9-11H,5-8H2,1H3,(H,24,25)
InChIKeyRKHFXPDGPFKCHI-UHFFFAOYSA-N
MW460.85 g/mol
LogP4.30
Rot. Bonds5

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

methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate (PubChem CID 134361742) has the molecular formula C21H18ClFN4O5 and a molecular weight of 460.85 g/mol. Its IUPAC name is methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
PubChem CID134361742
Molecular FormulaC21H18ClFN4O5
Molecular Weight460.85 g/mol
Exact Mass460.09
IUPAC Namemethyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)cc(Nc2c(Cl)cnc3c(F)cccc23)c1[N+](=O)[O-]
InChIInChI=1S/C21H18ClFN4O5/c1-31-21(28)14-9-12(26-5-7-32-8-6-26)10-17(20(14)27(29)30)25-18-13-3-2-4-16(23)19(13)24-11-15(18)22/h2-4,9-11H,5-8H2,1H3,(H,24,25)
InChIKeyRKHFXPDGPFKCHI-UHFFFAOYSA-N
XLogP4.30
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.85
LogP ≤ 54.30
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-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
The IUPAC name of methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate (CID 134361742) is methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate.
What is the SMILES notation for methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
The canonical SMILES for methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate is COC(=O)c1cc(N2CCOCC2)cc(Nc2c(Cl)cnc3c(F)cccc23)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
The InChIKey is RKHFXPDGPFKCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O5/c1-31-21(28)14-9-12(26-5-7-32-8-6-26)10-17(20(14)27(29)30)25-18-13-3-2-4-16(23)19(13)24-11-15(18)22/h2-4,9-11H,5-8H2,1H3,(H,24,25).
What are the key properties of methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate has a molecular weight of 460.85 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate is sourced from PubChem (CID 134361742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).