2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C17H22FNO3 — CID 118339063

IUPAC2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1(F)CCNCC1)C2
InChIInChI=1S/C17H22FNO3/c1-21-14-8-11-7-12(10-17(18)3-5-19-6-4-17)16(20)13(11)9-15(14)22-2/h8-9,12,19H,3-7,10H2,1-2H3
InChIKeyBGZMBHVWBMRXNT-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.54
Rot. Bonds4

About 2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 118339063) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID118339063
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1(F)CCNCC1)C2
InChIInChI=1S/C17H22FNO3/c1-21-14-8-11-7-12(10-17(18)3-5-19-6-4-17)16(20)13(11)9-15(14)22-2/h8-9,12,19H,3-7,10H2,1-2H3
InChIKeyBGZMBHVWBMRXNT-UHFFFAOYSA-N
XLogP2.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluoropiperidin-4-yl)methyl]-6-hydroxy-2,3-dihydroinden-1-one
CID 118351703
(2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 156583278
2-[(dimethylamino)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 22755555
2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 164610635
2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 74539526
2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 19036380
bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide
CID 157104248
3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
CID 14128308
2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 10902071
2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 74539447
5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene
CID 143241157
2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 91297686

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 118339063) is 2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1(F)CCNCC1)C2.
What is the InChIKey of 2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is BGZMBHVWBMRXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-21-14-8-11-7-12(10-17(18)3-5-19-6-4-17)16(20)13(11)9-15(14)22-2/h8-9,12,19H,3-7,10H2,1-2H3.
What are the key properties of 2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 307.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 118339063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).