N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine

C19H15BrF2N4O3 — CID 134361706

IUPACN-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Br)cc(N2CCOCC2)cc1Nc1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C19H15BrF2N4O3/c20-12-9-11(25-5-7-29-8-6-25)10-16(19(12)26(27)28)24-15-3-4-23-18-14(22)2-1-13(21)17(15)18/h1-4,9-10H,5-8H2,(H,23,24)
InChIKeyBSDMQFYCNRUEJD-UHFFFAOYSA-N
MW465.25 g/mol
LogP4.76
Rot. Bonds4

About N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine

N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine (PubChem CID 134361706) has the molecular formula C19H15BrF2N4O3 and a molecular weight of 465.25 g/mol. Its IUPAC name is N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine.

Molecular Properties

Compound NameN-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine
PubChem CID134361706
Molecular FormulaC19H15BrF2N4O3
Molecular Weight465.25 g/mol
Exact Mass464.03
IUPAC NameN-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Br)cc(N2CCOCC2)cc1Nc1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C19H15BrF2N4O3/c20-12-9-11(25-5-7-29-8-6-25)10-16(19(12)26(27)28)24-15-3-4-23-18-14(22)2-1-13(21)17(15)18/h1-4,9-10H,5-8H2,(H,23,24)
InChIKeyBSDMQFYCNRUEJD-UHFFFAOYSA-N
XLogP4.76
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.25
LogP ≤ 54.76
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)-5,8-difluoroquinolin-4-amine?
The IUPAC name of N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine (CID 134361706) is N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine.
What is the SMILES notation for N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine?
The canonical SMILES for N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine is O=[N+]([O-])c1c(Br)cc(N2CCOCC2)cc1Nc1ccnc2c(F)ccc(F)c12.
What is the InChIKey of N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine?
The InChIKey is BSDMQFYCNRUEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N4O3/c20-12-9-11(25-5-7-29-8-6-25)10-16(19(12)26(27)28)24-15-3-4-23-18-14(22)2-1-13(21)17(15)18/h1-4,9-10H,5-8H2,(H,23,24).
What are the key properties of N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine?
N-(3-bromo-5-morpholin-4-yl-2-nitrophenyl)-5,8-difluoroquinolin-4-amine has a molecular weight of 465.25 g/mol, XLogP of 4.76, 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)-5,8-difluoroquinolin-4-amine is sourced from PubChem (CID 134361706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).