2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride

C17H22ClFN4 — CID 156705884

IUPAC2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
SMILESCl.Cn1cc(Nc2cc3c(cc2F)CCN(CC2CC2)C3)cn1
InChIInChI=1S/C17H21FN4.ClH/c1-21-11-15(8-19-21)20-17-7-14-10-22(9-12-2-3-12)5-4-13(14)6-16(17)18;/h6-8,11-12,20H,2-5,9-10H2,1H3;1H
InChIKeyWNGYKELUOFHHIR-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.49
Rot. Bonds4

About 2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride

2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride (PubChem CID 156705884) has the molecular formula C17H22ClFN4 and a molecular weight of 336.84 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
PubChem CID156705884
Molecular FormulaC17H22ClFN4
Molecular Weight336.84 g/mol
Exact Mass336.15
IUPAC Name2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
SMILESCl.Cn1cc(Nc2cc3c(cc2F)CCN(CC2CC2)C3)cn1
InChIInChI=1S/C17H21FN4.ClH/c1-21-11-15(8-19-21)20-17-7-14-10-22(9-12-2-3-12)5-4-13(14)6-16(17)18;/h6-8,11-12,20H,2-5,9-10H2,1H3;1H
InChIKeyWNGYKELUOFHHIR-UHFFFAOYSA-N
XLogP3.49
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride?
The IUPAC name of 2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride (CID 156705884) is 2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride.
What is the SMILES notation for 2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride?
The canonical SMILES for 2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride is Cl.Cn1cc(Nc2cc3c(cc2F)CCN(CC2CC2)C3)cn1.
What is the InChIKey of 2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride?
The InChIKey is WNGYKELUOFHHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4.ClH/c1-21-11-15(8-19-21)20-17-7-14-10-22(9-12-2-3-12)5-4-13(14)6-16(17)18;/h6-8,11-12,20H,2-5,9-10H2,1H3;1H.
What are the key properties of 2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride?
2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride has a molecular weight of 336.84 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-6-fluoro-N-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride is sourced from PubChem (CID 156705884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).