1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one

C23H21F2N4O3+ — CID 123669985

IUPAC1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
SMILESO=c1ccn(C2CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)c2c1c[nH+]c1[nH]ccc12
InChIInChI=1S/C23H20F2N4O3/c24-23(25)31-19-2-1-14(11-20(19)32-23)13-28-8-4-15(5-9-28)29-10-6-18(30)17-12-27-22-16(21(17)29)3-7-26-22/h1-3,6-7,10-12,15H,4-5,8-9,13H2,(H,26,27)/p+1
InChIKeyXARUDBXBCOJYES-UHFFFAOYSA-O
MW439.44 g/mol
LogP3.46
Rot. Bonds3

About 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one

1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one (PubChem CID 123669985) has the molecular formula C23H21F2N4O3+ and a molecular weight of 439.44 g/mol. Its IUPAC name is 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one.

Molecular Properties

Compound Name1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
PubChem CID123669985
Molecular FormulaC23H21F2N4O3+
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Name1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
SMILESO=c1ccn(C2CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)c2c1c[nH+]c1[nH]ccc12
InChIInChI=1S/C23H20F2N4O3/c24-23(25)31-19-2-1-14(11-20(19)32-23)13-28-8-4-15(5-9-28)29-10-6-18(30)17-12-27-22-16(21(17)29)3-7-26-22/h1-3,6-7,10-12,15H,4-5,8-9,13H2,(H,26,27)/p+1
InChIKeyXARUDBXBCOJYES-UHFFFAOYSA-O
XLogP3.46
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 167751876
1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
CID 123761149
1-[1-[2-(4-fluorophenyl)acetyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
CID 123479425
1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70737453
6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 11612098
(9aR)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95141406
cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134702101
7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 67536721
7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 139470040
(3aR,7aR)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811694
(1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 171321422
(3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135112366

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
The IUPAC name of 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one (CID 123669985) is 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one.
What is the SMILES notation for 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
The canonical SMILES for 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one is O=c1ccn(C2CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)c2c1c[nH+]c1[nH]ccc12.
What is the InChIKey of 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
The InChIKey is XARUDBXBCOJYES-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F2N4O3/c24-23(25)31-19-2-1-14(11-20(19)32-23)13-28-8-4-15(5-9-28)29-10-6-18(30)17-12-27-22-16(21(17)29)3-7-26-22/h1-3,6-7,10-12,15H,4-5,8-9,13H2,(H,26,27)/p+1.
What are the key properties of 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one has a molecular weight of 439.44 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one is sourced from PubChem (CID 123669985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).