3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one

C24H20BrF3N4O2 — CID 155347795

IUPAC3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one
SMILESC/N=C/c1cc(-c2cc3c(n(-c4ccc(Br)cc4)c2=O)NC(OCC(F)(F)F)C=C3)ccc1N
InChIInChI=1S/C24H20BrF3N4O2/c1-30-12-16-10-14(2-8-20(16)29)19-11-15-3-9-21(34-13-24(26,27)28)31-22(15)32(23(19)33)18-6-4-17(25)5-7-18/h2-12,21,31H,13,29H2,1H3/b30-12+
InChIKeyDKMVOSSIKUFIGE-PNQUVVCRSA-N
MW533.35 g/mol
LogP5.24
Rot. Bonds5

About 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one

3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one (PubChem CID 155347795) has the molecular formula C24H20BrF3N4O2 and a molecular weight of 533.35 g/mol. Its IUPAC name is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one
PubChem CID155347795
Molecular FormulaC24H20BrF3N4O2
Molecular Weight533.35 g/mol
Exact Mass532.07
IUPAC Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one
SMILESC/N=C/c1cc(-c2cc3c(n(-c4ccc(Br)cc4)c2=O)NC(OCC(F)(F)F)C=C3)ccc1N
InChIInChI=1S/C24H20BrF3N4O2/c1-30-12-16-10-14(2-8-20(16)29)19-11-15-3-9-21(34-13-24(26,27)28)31-22(15)32(23(19)33)18-6-4-17(25)5-7-18/h2-12,21,31H,13,29H2,1H3/b30-12+
InChIKeyDKMVOSSIKUFIGE-PNQUVVCRSA-N
XLogP5.24
TPSA81.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.35
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one?
The IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one (CID 155347795) is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one?
The canonical SMILES for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one is C/N=C/c1cc(-c2cc3c(n(-c4ccc(Br)cc4)c2=O)NC(OCC(F)(F)F)C=C3)ccc1N.
What is the InChIKey of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one?
The InChIKey is DKMVOSSIKUFIGE-PNQUVVCRSA-N. The full InChI is InChI=1S/C24H20BrF3N4O2/c1-30-12-16-10-14(2-8-20(16)29)19-11-15-3-9-21(34-13-24(26,27)28)31-22(15)32(23(19)33)18-6-4-17(25)5-7-18/h2-12,21,31H,13,29H2,1H3/b30-12+.
What are the key properties of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one?
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one has a molecular weight of 533.35 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one is sourced from PubChem (CID 155347795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).