7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one

C52H45Br2F2N5O4 — CID 158232180

IUPAC7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one
SMILESCCc1cc2c(cn1)cc(-c1cc(CC(=O)Cc3ccccc3)c(F)cc1Br)c(=O)n2CC.CCn1c(=O)c(-c2cc(CC(=O)Cc3ccccc3)c(F)cc2Br)cc2cnc(N)cc21
InChIInChI=1S/C27H24BrFN2O2.C25H21BrFN3O2/c1-3-20-14-26-19(16-30-20)13-23(27(33)31(26)4-2)22-12-18(25(29)15-24(22)28)11-21(32)10-17-8-6-5-7-9-17;1-2-30-23-13-24(28)29-14-17(23)11-20(25(30)32)19-10-16(22(27)12-21(19)26)9-18(31)8-15-6-4-3-5-7-15/h5-9,12-16H,3-4,10-11H2,1-2H3;3-7,10-14H,2,8-9H2,1H3,(H2,28,29)
InChIKeyGEMXKILBFZDUBH-UHFFFAOYSA-N
MW1001.77 g/mol
LogP10.82
Rot. Bonds13

About 7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one

7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one (PubChem CID 158232180) has the molecular formula C52H45Br2F2N5O4 and a molecular weight of 1001.77 g/mol. Its IUPAC name is 7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one
PubChem CID158232180
Molecular FormulaC52H45Br2F2N5O4
Molecular Weight1001.77 g/mol
Exact Mass999.18
IUPAC Name7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one
SMILESCCc1cc2c(cn1)cc(-c1cc(CC(=O)Cc3ccccc3)c(F)cc1Br)c(=O)n2CC.CCn1c(=O)c(-c2cc(CC(=O)Cc3ccccc3)c(F)cc2Br)cc2cnc(N)cc21
InChIInChI=1S/C27H24BrFN2O2.C25H21BrFN3O2/c1-3-20-14-26-19(16-30-20)13-23(27(33)31(26)4-2)22-12-18(25(29)15-24(22)28)11-21(32)10-17-8-6-5-7-9-17;1-2-30-23-13-24(28)29-14-17(23)11-20(25(30)32)19-10-16(22(27)12-21(19)26)9-18(31)8-15-6-4-3-5-7-15/h5-9,12-16H,3-4,10-11H2,1-2H3;3-7,10-14H,2,8-9H2,1H3,(H2,28,29)
InChIKeyGEMXKILBFZDUBH-UHFFFAOYSA-N
XLogP10.82
TPSA129.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.77
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one with MolForge

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Related Compounds

1-(4-Bromo-5-(1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-2-fluorophenyl)-3-(3-((4-methylpiperazin-1-yl)methyl)phenyl)urea
CID 71584754
1-[4-Bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea
CID 71585046
1-(5-(7-Amino-1-ethyl-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-4-bromo-2-fluorophenyl)-3-phenylurea
CID 71585077
3-(2-Bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one
CID 138502580
1-[5-(7-Amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea
CID 140697423
1-[3-[2-Bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea
CID 156534386
1-[1-Ethyl-3-[4-fluoro-2-(methylidene-lambda3-bromanyl)-5-(phenylcarbamoylamino)phenyl]-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea
CID 156804821
7-Amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one
CID 157736150
1-[4-Bromo-5-[1-ethyl-7-(iodoamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
CID 157855630
3-(2-Bromo-4-fluoro-5-methylphenyl)-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one
CID 158024956
3-[2-Bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one
CID 158232181
1-[3-[2-Bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-cyclohexa-1,5-dien-1-yl-1-methylurea
CID 170359623

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one?
The IUPAC name of 7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one (CID 158232180) is 7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one?
The canonical SMILES for 7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one is CCc1cc2c(cn1)cc(-c1cc(CC(=O)Cc3ccccc3)c(F)cc1Br)c(=O)n2CC.CCn1c(=O)c(-c2cc(CC(=O)Cc3ccccc3)c(F)cc2Br)cc2cnc(N)cc21.
What is the InChIKey of 7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one?
The InChIKey is GEMXKILBFZDUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN2O2.C25H21BrFN3O2/c1-3-20-14-26-19(16-30-20)13-23(27(33)31(26)4-2)22-12-18(25(29)15-24(22)28)11-21(32)10-17-8-6-5-7-9-17;1-2-30-23-13-24(28)29-14-17(23)11-20(25(30)32)19-10-16(22(27)12-21(19)26)9-18(31)8-15-6-4-3-5-7-15/h5-9,12-16H,3-4,10-11H2,1-2H3;3-7,10-14H,2,8-9H2,1H3,(H2,28,29).
What are the key properties of 7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one?
7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one has a molecular weight of 1001.77 g/mol, XLogP of 10.82, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1-ethyl-1,6-naphthyridin-2-one;3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 158232180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).