N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H25FN2O3 — CID 113216150

IUPACN-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NC(C)(C)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H25FN2O3/c1-21(2,16-5-7-17(22)8-6-16)23-20(25)24-10-9-14-11-18(26-3)19(27-4)12-15(14)13-24/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,25)
InChIKeyQFAHEEUKHUKFRI-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.85
Rot. Bonds4

About N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 113216150) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID113216150
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC NameN-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NC(C)(C)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H25FN2O3/c1-21(2,16-5-7-17(22)8-6-16)23-20(25)24-10-9-14-11-18(26-3)19(27-4)12-15(14)13-24/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,25)
InChIKeyQFAHEEUKHUKFRI-UHFFFAOYSA-N
XLogP3.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113216117
N-[2-(4-fluorophenyl)propan-2-yl]-4-methylpiperazine-1-carboxamide
CID 110469745
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
(2-chloro-4-fluorophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209263
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834668
N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 43328770
N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60604540
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone
CID 27126970
N-(ethoxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10756207
6,7-dimethoxy-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 27869928
6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60580851
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 113216150) is N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)NC(C)(C)c1ccc(F)cc1)CC2.
What is the InChIKey of N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QFAHEEUKHUKFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-21(2,16-5-7-17(22)8-6-16)23-20(25)24-10-9-14-11-18(26-3)19(27-4)12-15(14)13-24/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,25).
What are the key properties of N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 372.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 113216150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).