[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

C15H19ClF2N2O2 — CID 120795779

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCc3c(F)ccc(F)c3C2)O1
InChIInChI=1S/C15H18F2N2O2.ClH/c16-12-2-3-13(17)11-8-19(6-5-10(11)12)15(20)14-4-1-9(7-18)21-14;/h2-3,9,14H,1,4-8,18H2;1H/t9-,14+;/m1./s1
InChIKeyJUMRCLQGDIOCDI-ZISODDOFSA-N
MW332.78 g/mol
LogP1.78
Rot. Bonds2

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (PubChem CID 120795779) has the molecular formula C15H19ClF2N2O2 and a molecular weight of 332.78 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
PubChem CID120795779
Molecular FormulaC15H19ClF2N2O2
Molecular Weight332.78 g/mol
Exact Mass332.11
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCc3c(F)ccc(F)c3C2)O1
InChIInChI=1S/C15H18F2N2O2.ClH/c16-12-2-3-13(17)11-8-19(6-5-10(11)12)15(20)14-4-1-9(7-18)21-14;/h2-3,9,14H,1,4-8,18H2;1H/t9-,14+;/m1./s1
InChIKeyJUMRCLQGDIOCDI-ZISODDOFSA-N
XLogP1.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120791636
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 120786231
1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120791565
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone;hydrochloride
CID 120782805
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788098
1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 120792760
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone
CID 120787190
1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 120791566
[5-(aminomethyl)oxolan-2-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220593
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120789025
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 120783849
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 120790445

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (CID 120795779) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)N2CCc3c(F)ccc(F)c3C2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The InChIKey is JUMRCLQGDIOCDI-ZISODDOFSA-N. The full InChI is InChI=1S/C15H18F2N2O2.ClH/c16-12-2-3-13(17)11-8-19(6-5-10(11)12)15(20)14-4-1-9(7-18)21-14;/h2-3,9,14H,1,4-8,18H2;1H/t9-,14+;/m1./s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride has a molecular weight of 332.78 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120795779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).