6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride

C23H29Cl2F2N3O2 — CID 70140464

IUPAC6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride
SMILESCN1C(=O)CCc2cc(OC(F)F)c(CNc3cccc([C@@H]4CCCCN4)c3)cc21.Cl.Cl
InChIInChI=1S/C23H27F2N3O2.2ClH/c1-28-20-12-17(21(30-23(24)25)13-16(20)8-9-22(28)29)14-27-18-6-4-5-15(11-18)19-7-2-3-10-26-19;;/h4-6,11-13,19,23,26-27H,2-3,7-10,14H2,1H3;2*1H/t19-;;/m0../s1
InChIKeyPZKXANOUCFLSNX-TXEPZDRESA-N
MW488.41 g/mol
LogP5.47
Rot. Bonds6

About 6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride

6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride (PubChem CID 70140464) has the molecular formula C23H29Cl2F2N3O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride.

Molecular Properties

Compound Name6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride
PubChem CID70140464
Molecular FormulaC23H29Cl2F2N3O2
Molecular Weight488.41 g/mol
Exact Mass487.16
IUPAC Name6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride
SMILESCN1C(=O)CCc2cc(OC(F)F)c(CNc3cccc([C@@H]4CCCCN4)c3)cc21.Cl.Cl
InChIInChI=1S/C23H27F2N3O2.2ClH/c1-28-20-12-17(21(30-23(24)25)13-16(20)8-9-22(28)29)14-27-18-6-4-5-15(11-18)19-7-2-3-10-26-19;;/h4-6,11-13,19,23,26-27H,2-3,7-10,14H2,1H3;2*1H/t19-;;/m0../s1
InChIKeyPZKXANOUCFLSNX-TXEPZDRESA-N
XLogP5.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride?
The IUPAC name of 6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride (CID 70140464) is 6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride.
What is the SMILES notation for 6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride?
The canonical SMILES for 6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride is CN1C(=O)CCc2cc(OC(F)F)c(CNc3cccc([C@@H]4CCCCN4)c3)cc21.Cl.Cl.
What is the InChIKey of 6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride?
The InChIKey is PZKXANOUCFLSNX-TXEPZDRESA-N. The full InChI is InChI=1S/C23H27F2N3O2.2ClH/c1-28-20-12-17(21(30-23(24)25)13-16(20)8-9-22(28)29)14-27-18-6-4-5-15(11-18)19-7-2-3-10-26-19;;/h4-6,11-13,19,23,26-27H,2-3,7-10,14H2,1H3;2*1H/t19-;;/m0../s1.
What are the key properties of 6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride?
6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride has a molecular weight of 488.41 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-3,4-dihydroquinolin-2-one;dihydrochloride is sourced from PubChem (CID 70140464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).