4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one

C20H17BrFN3O4 — CID 167809989

IUPAC4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCc3cc(Br)ccc32)CN1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17BrFN3O4/c21-14-3-6-17-12(8-14)2-1-7-23(17)20(27)13-9-19(26)24(11-13)15-4-5-16(22)18(10-15)25(28)29/h3-6,8,10,13H,1-2,7,9,11H2
InChIKeyALHUPMLDNFVNCF-UHFFFAOYSA-N
MW462.28 g/mol
LogP3.83
Rot. Bonds3

About 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one

4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one (PubChem CID 167809989) has the molecular formula C20H17BrFN3O4 and a molecular weight of 462.28 g/mol. Its IUPAC name is 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
PubChem CID167809989
Molecular FormulaC20H17BrFN3O4
Molecular Weight462.28 g/mol
Exact Mass461.04
IUPAC Name4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCc3cc(Br)ccc32)CN1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17BrFN3O4/c21-14-3-6-17-12(8-14)2-1-7-23(17)20(27)13-9-19(26)24(11-13)15-4-5-16(22)18(10-15)25(28)29/h3-6,8,10,13H,1-2,7,9,11H2
InChIKeyALHUPMLDNFVNCF-UHFFFAOYSA-N
XLogP3.83
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one (CID 167809989) is 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one is O=C1CC(C(=O)N2CCCc3cc(Br)ccc32)CN1c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one?
The InChIKey is ALHUPMLDNFVNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O4/c21-14-3-6-17-12(8-14)2-1-7-23(17)20(27)13-9-19(26)24(11-13)15-4-5-16(22)18(10-15)25(28)29/h3-6,8,10,13H,1-2,7,9,11H2.
What are the key properties of 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one?
4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one has a molecular weight of 462.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 167809989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).