2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one

C21H18BrN3O2 — CID 53493992

IUPAC2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
SMILESCOc1cccc(Nc2cc(-c3cccc(Br)c3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C21H18BrN3O2/c1-27-16-7-3-6-15(11-16)24-19-12-18(13-4-2-5-14(22)10-13)25-17-8-9-23-21(26)20(17)19/h2-7,10-12H,8-9H2,1H3,(H,23,26)(H,24,25)
InChIKeyDZBKKACXTUJXJD-UHFFFAOYSA-N
MW424.30 g/mol
LogP4.55
Rot. Bonds4

About 2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one

2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one (PubChem CID 53493992) has the molecular formula C21H18BrN3O2 and a molecular weight of 424.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
PubChem CID53493992
Molecular FormulaC21H18BrN3O2
Molecular Weight424.30 g/mol
Exact Mass423.06
IUPAC Name2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
SMILESCOc1cccc(Nc2cc(-c3cccc(Br)c3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C21H18BrN3O2/c1-27-16-7-3-6-15(11-16)24-19-12-18(13-4-2-5-14(22)10-13)25-17-8-9-23-21(26)20(17)19/h2-7,10-12H,8-9H2,1H3,(H,23,26)(H,24,25)
InChIKeyDZBKKACXTUJXJD-UHFFFAOYSA-N
XLogP4.55
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The IUPAC name of 2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one (CID 53493992) is 2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one is COc1cccc(Nc2cc(-c3cccc(Br)c3)nc3c2C(=O)NCC3)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The InChIKey is DZBKKACXTUJXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2/c1-27-16-7-3-6-15(11-16)24-19-12-18(13-4-2-5-14(22)10-13)25-17-8-9-23-21(26)20(17)19/h2-7,10-12H,8-9H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one has a molecular weight of 424.30 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-(3-methoxyanilino)-7,8-dihydro-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 53493992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).