azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride

C23H26BrClN4O — CID 146063835

IUPACazepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride
SMILESCc1ccc2c(Nc3ccc(Br)c(C)c3)c(C(=O)N3CCCCCC3)cnc2n1.Cl
InChIInChI=1S/C23H25BrN4O.ClH/c1-15-13-17(8-10-20(15)24)27-21-18-9-7-16(2)26-22(18)25-14-19(21)23(29)28-11-5-3-4-6-12-28;/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,25,26,27);1H
InChIKeyLSWVPKDUYVBRGK-UHFFFAOYSA-N
MW489.85 g/mol
LogP6.19
Rot. Bonds3

About azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride

azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride (PubChem CID 146063835) has the molecular formula C23H26BrClN4O and a molecular weight of 489.85 g/mol. Its IUPAC name is azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Nameazepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride
PubChem CID146063835
Molecular FormulaC23H26BrClN4O
Molecular Weight489.85 g/mol
Exact Mass488.10
IUPAC Nameazepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride
SMILESCc1ccc2c(Nc3ccc(Br)c(C)c3)c(C(=O)N3CCCCCC3)cnc2n1.Cl
InChIInChI=1S/C23H25BrN4O.ClH/c1-15-13-17(8-10-20(15)24)27-21-18-9-7-16(2)26-22(18)25-14-19(21)23(29)28-11-5-3-4-6-12-28;/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,25,26,27);1H
InChIKeyLSWVPKDUYVBRGK-UHFFFAOYSA-N
XLogP6.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.85
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]-piperidin-1-ylmethanone
CID 53132213
[4-(3,4-dimethylanilino)-7-methyl-1,8-naphthyridin-3-yl]-piperidin-1-ylmethanone;hydrochloride
CID 146063801
4-[[3-(azepane-1-carbonyl)-7-methyl-1,8-naphthyridin-4-yl]amino]benzamide;hydrochloride
CID 146063892
[4-(3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-piperidin-1-ylmethanone;hydrochloride
CID 146063793
[4-(3-chloroanilino)-7-methyl-1,8-naphthyridin-3-yl]-piperidin-1-ylmethanone;hydrochloride
CID 146063816
4-[[7-methyl-3-(pyrrolidine-1-carbonyl)-1,8-naphthyridin-4-yl]amino]benzonitrile
CID 53132181
[4-(4-fluoro-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]-morpholin-4-ylmethanone;hydrochloride
CID 146063945
2-fluoro-5-[[7-methyl-3-(pyrrolidine-1-carbonyl)-1,8-naphthyridin-4-yl]amino]benzonitrile;hydrochloride
CID 146063790
ethyl 4-[[7-methyl-3-(piperidine-1-carbonyl)-1,8-naphthyridin-4-yl]amino]benzoate
CID 53132211
[7-methyl-4-[3-(trifluoromethyl)anilino]-1,8-naphthyridin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 146063718
[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-methyl-1,8-naphthyridin-3-yl]-morpholin-4-ylmethanone;hydrochloride
CID 146063924
[4-(4-chloroanilino)-7-methyl-1,8-naphthyridin-3-yl]-thiomorpholin-4-ylmethanone;hydrochloride
CID 146063957

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride?
The IUPAC name of azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride (CID 146063835) is azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride.
What is the SMILES notation for azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride?
The canonical SMILES for azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride is Cc1ccc2c(Nc3ccc(Br)c(C)c3)c(C(=O)N3CCCCCC3)cnc2n1.Cl.
What is the InChIKey of azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride?
The InChIKey is LSWVPKDUYVBRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O.ClH/c1-15-13-17(8-10-20(15)24)27-21-18-9-7-16(2)26-22(18)25-14-19(21)23(29)28-11-5-3-4-6-12-28;/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,25,26,27);1H.
What are the key properties of azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride?
azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride has a molecular weight of 489.85 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 146063835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).