(1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H24FN3O4S — CID 93144943

IUPAC(1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](CNC(=O)c1cccs1)N(C(=O)Nc1cccc(F)c1)CC2
InChIInChI=1S/C24H24FN3O4S/c1-31-20-11-15-8-9-28(24(30)27-17-6-3-5-16(25)12-17)19(18(15)13-21(20)32-2)14-26-23(29)22-7-4-10-33-22/h3-7,10-13,19H,8-9,14H2,1-2H3,(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyQXTMFCRCYVALAU-IBGZPJMESA-N
MW469.54 g/mol
LogP4.47
Rot. Bonds6

About (1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 93144943) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is (1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID93144943
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name(1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](CNC(=O)c1cccs1)N(C(=O)Nc1cccc(F)c1)CC2
InChIInChI=1S/C24H24FN3O4S/c1-31-20-11-15-8-9-28(24(30)27-17-6-3-5-16(25)12-17)19(18(15)13-21(20)32-2)14-26-23(29)22-7-4-10-33-22/h3-7,10-13,19H,8-9,14H2,1-2H3,(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyQXTMFCRCYVALAU-IBGZPJMESA-N
XLogP4.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148373
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148092
(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148096
(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148378
1-[(furan-2-carbonylamino)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42825730
N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide
CID 42825311
(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93151382
N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5093480
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
N-(3-fluorophenyl)-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 122330644
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 92772639
(1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144949

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 93144943) is (1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccs1)N(C(=O)Nc1cccc(F)c1)CC2.
What is the InChIKey of (1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QXTMFCRCYVALAU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-31-20-11-15-8-9-28(24(30)27-17-6-3-5-16(25)12-17)19(18(15)13-21(20)32-2)14-26-23(29)22-7-4-10-33-22/h3-7,10-13,19H,8-9,14H2,1-2H3,(H,26,29)(H,27,30)/t19-/m0/s1.
What are the key properties of (1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 93144943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).