3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one

C23H32FN3O3 — CID 45488937

IUPAC3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one
SMILESCN(Cc1cc2ccc(F)cc2n(CCN2CCCCC2)c1=O)CC1COCCO1
InChIInChI=1S/C23H32FN3O3/c1-25(16-21-17-29-11-12-30-21)15-19-13-18-5-6-20(24)14-22(18)27(23(19)28)10-9-26-7-3-2-4-8-26/h5-6,13-14,21H,2-4,7-12,15-17H2,1H3
InChIKeyDTSKSKMIVRCMIV-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.47
Rot. Bonds7

About 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one

3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one (PubChem CID 45488937) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one.

Molecular Properties

Compound Name3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one
PubChem CID45488937
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one
SMILESCN(Cc1cc2ccc(F)cc2n(CCN2CCCCC2)c1=O)CC1COCCO1
InChIInChI=1S/C23H32FN3O3/c1-25(16-21-17-29-11-12-30-21)15-19-13-18-5-6-20(24)14-22(18)27(23(19)28)10-9-26-7-3-2-4-8-26/h5-6,13-14,21H,2-4,7-12,15-17H2,1H3
InChIKeyDTSKSKMIVRCMIV-UHFFFAOYSA-N
XLogP2.47
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one?
The IUPAC name of 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one (CID 45488937) is 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one.
What is the SMILES notation for 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one?
The canonical SMILES for 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one is CN(Cc1cc2ccc(F)cc2n(CCN2CCCCC2)c1=O)CC1COCCO1.
What is the InChIKey of 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one?
The InChIKey is DTSKSKMIVRCMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-25(16-21-17-29-11-12-30-21)15-19-13-18-5-6-20(24)14-22(18)27(23(19)28)10-9-26-7-3-2-4-8-26/h5-6,13-14,21H,2-4,7-12,15-17H2,1H3.
What are the key properties of 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one?
3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one has a molecular weight of 417.53 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-fluoro-1-(2-piperidin-1-ylethyl)quinolin-2-one is sourced from PubChem (CID 45488937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).