1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one

C23H23F2N4O+ — CID 123761149

IUPAC1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
SMILESC[C@@H]1CCN(Cc2cccc(F)c2F)C[C@@H]1n1ccc(=O)c2c[nH+]c3[nH]ccc3c21
InChIInChI=1S/C23H22F2N4O/c1-14-6-9-28(12-15-3-2-4-18(24)21(15)25)13-19(14)29-10-7-20(30)17-11-27-23-16(22(17)29)5-8-26-23/h2-5,7-8,10-11,14,19H,6,9,12-13H2,1H3,(H,26,27)/p+1/t14-,19+/m1/s1
InChIKeyCCXRHEIJHIOWMD-KUHUBIRLSA-O
MW409.46 g/mol
LogP3.66
Rot. Bonds3

About 1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one

1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one (PubChem CID 123761149) has the molecular formula C23H23F2N4O+ and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
PubChem CID123761149
Molecular FormulaC23H23F2N4O+
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
SMILESC[C@@H]1CCN(Cc2cccc(F)c2F)C[C@@H]1n1ccc(=O)c2c[nH+]c3[nH]ccc3c21
InChIInChI=1S/C23H22F2N4O/c1-14-6-9-28(12-15-3-2-4-18(24)21(15)25)13-19(14)29-10-7-20(30)17-11-27-23-16(22(17)29)5-8-26-23/h2-5,7-8,10-11,14,19H,6,9,12-13H2,1H3,(H,26,27)/p+1/t14-,19+/m1/s1
InChIKeyCCXRHEIJHIOWMD-KUHUBIRLSA-O
XLogP3.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
The IUPAC name of 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) is 1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one.
What is the SMILES notation for 1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
The canonical SMILES for 1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one is C[C@@H]1CCN(Cc2cccc(F)c2F)C[C@@H]1n1ccc(=O)c2c[nH+]c3[nH]ccc3c21.
What is the InChIKey of 1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
The InChIKey is CCXRHEIJHIOWMD-KUHUBIRLSA-O. The full InChI is InChI=1S/C23H22F2N4O/c1-14-6-9-28(12-15-3-2-4-18(24)21(15)25)13-19(14)29-10-7-20(30)17-11-27-23-16(22(17)29)5-8-26-23/h2-5,7-8,10-11,14,19H,6,9,12-13H2,1H3,(H,26,27)/p+1/t14-,19+/m1/s1.
What are the key properties of 1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one?
1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one has a molecular weight of 409.46 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one is sourced from PubChem (CID 123761149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).