N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine

C19H15BrClFN4O3 — CID 134361962

IUPACN-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Br)cc(N2CCOCC2)cc1Nc1ccnc2c(Cl)cc(F)cc12
InChIInChI=1S/C19H15BrClFN4O3/c20-14-9-12(25-3-5-29-6-4-25)10-17(19(14)26(27)28)24-16-1-2-23-18-13(16)7-11(22)8-15(18)21/h1-2,7-10H,3-6H2,(H,23,24)
InChIKeyOQIBCWQHRNOBBI-UHFFFAOYSA-N
MW481.71 g/mol
LogP5.28
Rot. Bonds4

About N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine

N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine (PubChem CID 134361962) has the molecular formula C19H15BrClFN4O3 and a molecular weight of 481.71 g/mol. Its IUPAC name is N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine.

Molecular Properties

Compound NameN-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine
PubChem CID134361962
Molecular FormulaC19H15BrClFN4O3
Molecular Weight481.71 g/mol
Exact Mass480.00
IUPAC NameN-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Br)cc(N2CCOCC2)cc1Nc1ccnc2c(Cl)cc(F)cc12
InChIInChI=1S/C19H15BrClFN4O3/c20-14-9-12(25-3-5-29-6-4-25)10-17(19(14)26(27)28)24-16-1-2-23-18-13(16)7-11(22)8-15(18)21/h1-2,7-10H,3-6H2,(H,23,24)
InChIKeyOQIBCWQHRNOBBI-UHFFFAOYSA-N
XLogP5.28
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine?
The IUPAC name of N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine (CID 134361962) is N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine.
What is the SMILES notation for N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine?
The canonical SMILES for N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine is O=[N+]([O-])c1c(Br)cc(N2CCOCC2)cc1Nc1ccnc2c(Cl)cc(F)cc12.
What is the InChIKey of N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine?
The InChIKey is OQIBCWQHRNOBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClFN4O3/c20-14-9-12(25-3-5-29-6-4-25)10-17(19(14)26(27)28)24-16-1-2-23-18-13(16)7-11(22)8-15(18)21/h1-2,7-10H,3-6H2,(H,23,24).
What are the key properties of N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine?
N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine has a molecular weight of 481.71 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-8-chloro-6-fluoroquinolin-4-amine is sourced from PubChem (CID 134361962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).