1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone

C20H29FN2O2 — CID 59396283

IUPAC1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
SMILESC[C@@H](O)CNCC(=O)N1CCc2cc(F)ccc2C1C1CCCCC1
InChIInChI=1S/C20H29FN2O2/c1-14(24)12-22-13-19(25)23-10-9-16-11-17(21)7-8-18(16)20(23)15-5-3-2-4-6-15/h7-8,11,14-15,20,22,24H,2-6,9-10,12-13H2,1H3/t14-,20?/m1/s1
InChIKeyXKDPTWJREPDMHE-QMRFKDRMSA-N
MW348.46 g/mol
LogP2.80
Rot. Bonds5

About 1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone

1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone (PubChem CID 59396283) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
PubChem CID59396283
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
SMILESC[C@@H](O)CNCC(=O)N1CCc2cc(F)ccc2C1C1CCCCC1
InChIInChI=1S/C20H29FN2O2/c1-14(24)12-22-13-19(25)23-10-9-16-11-17(21)7-8-18(16)20(23)15-5-3-2-4-6-15/h7-8,11,14-15,20,22,24H,2-6,9-10,12-13H2,1H3/t14-,20?/m1/s1
InChIKeyXKDPTWJREPDMHE-QMRFKDRMSA-N
XLogP2.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The IUPAC name of 1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone (CID 59396283) is 1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The canonical SMILES for 1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone is C[C@@H](O)CNCC(=O)N1CCc2cc(F)ccc2C1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The InChIKey is XKDPTWJREPDMHE-QMRFKDRMSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-14(24)12-22-13-19(25)23-10-9-16-11-17(21)7-8-18(16)20(23)15-5-3-2-4-6-15/h7-8,11,14-15,20,22,24H,2-6,9-10,12-13H2,1H3/t14-,20?/m1/s1.
What are the key properties of 1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone has a molecular weight of 348.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone is sourced from PubChem (CID 59396283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).