N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C25H32FN3O3 — CID 111268571

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCC1(c2ccc(F)cc2)CCOCC1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C25H32FN3O3/c1-27-24(29-11-8-18-14-22(30-2)23(31-3)15-19(18)16-29)28-17-25(9-12-32-13-10-25)20-4-6-21(26)7-5-20/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,27,28)
InChIKeyXFGDCZKMVOJTDR-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.52
Rot. Bonds5

About N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111268571) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111268571
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCC1(c2ccc(F)cc2)CCOCC1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C25H32FN3O3/c1-27-24(29-11-8-18-14-22(30-2)23(31-3)15-19(18)16-29)28-17-25(9-12-32-13-10-25)20-4-6-21(26)7-5-20/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,27,28)
InChIKeyXFGDCZKMVOJTDR-UHFFFAOYSA-N
XLogP3.52
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263107
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263106
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143979
4-benzyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959505
ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155122
6,7-dimethoxy-N'-methyl-N-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269165
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268884
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210174
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111185568

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111268571) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCC1(c2ccc(F)cc2)CCOCC1)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is XFGDCZKMVOJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-27-24(29-11-8-18-14-22(30-2)23(31-3)15-19(18)16-29)28-17-25(9-12-32-13-10-25)20-4-6-21(26)7-5-20/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,27,28).
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 441.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111268571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).