4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile

C16H13BrFN3O — CID 10109250

IUPAC4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)c(Br)c2)C2=C(CCNC2=O)N1
InChIInChI=1S/C16H13BrFN3O/c1-8-10(7-19)14(9-2-3-12(18)11(17)6-9)15-13(21-8)4-5-20-16(15)22/h2-3,6,14,21H,4-5H2,1H3,(H,20,22)
InChIKeyPCARCHGMWGNRTO-UHFFFAOYSA-N
MW362.20 g/mol
LogP2.85
Rot. Bonds1

About 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile

4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile (PubChem CID 10109250) has the molecular formula C16H13BrFN3O and a molecular weight of 362.20 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile
PubChem CID10109250
Molecular FormulaC16H13BrFN3O
Molecular Weight362.20 g/mol
Exact Mass361.02
IUPAC Name4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)c(Br)c2)C2=C(CCNC2=O)N1
InChIInChI=1S/C16H13BrFN3O/c1-8-10(7-19)14(9-2-3-12(18)11(17)6-9)15-13(21-8)4-5-20-16(15)22/h2-3,6,14,21H,4-5H2,1H3,(H,20,22)
InChIKeyPCARCHGMWGNRTO-UHFFFAOYSA-N
XLogP2.85
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile
CID 10133122
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
4-(4-fluoro-3-methylphenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carbonitrile
CID 143690972
(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068230
4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one
CID 141019428
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 28612066
7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid
CID 11165538
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7679460
4-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2811273
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione
CID 18000940
7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile
CID 54092795
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile (CID 10109250) is 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile is CC1=C(C#N)C(c2ccc(F)c(Br)c2)C2=C(CCNC2=O)N1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is PCARCHGMWGNRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O/c1-8-10(7-19)14(9-2-3-12(18)11(17)6-9)15-13(21-8)4-5-20-16(15)22/h2-3,6,14,21H,4-5H2,1H3,(H,20,22).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile?
4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 362.20 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 10109250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).