(2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone

C22H20F2N2O — CID 45194349

IUPAC(2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1cc(F)ccc1F)C1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C22H20F2N2O/c23-18-6-7-21(24)20(11-18)22(27)17-5-2-10-26(14-17)13-16-4-1-3-15-12-25-9-8-19(15)16/h1,3-4,6-9,11-12,17H,2,5,10,13-14H2
InChIKeyXMGCGYXVHCWJRW-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.61
Rot. Bonds4

About (2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone

(2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone (PubChem CID 45194349) has the molecular formula C22H20F2N2O and a molecular weight of 366.41 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
PubChem CID45194349
Molecular FormulaC22H20F2N2O
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1cc(F)ccc1F)C1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C22H20F2N2O/c23-18-6-7-21(24)20(11-18)22(27)17-5-2-10-26(14-17)13-16-4-1-3-15-12-25-9-8-19(15)16/h1,3-4,6-9,11-12,17H,2,5,10,13-14H2
InChIKeyXMGCGYXVHCWJRW-UHFFFAOYSA-N
XLogP4.61
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone (CID 45194349) is (2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone is O=C(c1cc(F)ccc1F)C1CCCN(Cc2cccc3cnccc23)C1.
What is the InChIKey of (2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone?
The InChIKey is XMGCGYXVHCWJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O/c23-18-6-7-21(24)20(11-18)22(27)17-5-2-10-26(14-17)13-16-4-1-3-15-12-25-9-8-19(15)16/h1,3-4,6-9,11-12,17H,2,5,10,13-14H2.
What are the key properties of (2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone?
(2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone has a molecular weight of 366.41 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone is sourced from PubChem (CID 45194349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).