(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H28FN3O4 — CID 93148096

IUPAC(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](CNC(=O)c1cccc(F)c1)N(C(=O)Nc1ccc(C)cc1)CC2
InChIInChI=1S/C27H28FN3O4/c1-17-7-9-21(10-8-17)30-27(33)31-12-11-18-14-24(34-2)25(35-3)15-22(18)23(31)16-29-26(32)19-5-4-6-20(28)13-19/h4-10,13-15,23H,11-12,16H2,1-3H3,(H,29,32)(H,30,33)/t23-/m0/s1
InChIKeyUUQVYTRQLRMJSH-QHCPKHFHSA-N
MW477.54 g/mol
LogP4.71
Rot. Bonds6

About (1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 93148096) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID93148096
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](CNC(=O)c1cccc(F)c1)N(C(=O)Nc1ccc(C)cc1)CC2
InChIInChI=1S/C27H28FN3O4/c1-17-7-9-21(10-8-17)30-27(33)31-12-11-18-14-24(34-2)25(35-3)15-22(18)23(31)16-29-26(32)19-5-4-6-20(28)13-19/h4-10,13-15,23H,11-12,16H2,1-3H3,(H,29,32)(H,30,33)/t23-/m0/s1
InChIKeyUUQVYTRQLRMJSH-QHCPKHFHSA-N
XLogP4.71
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide
CID 42825311
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148092
(1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144943
(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148378
(1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144949
(1R)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144950
(1S)-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148392
(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144933
(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93151382
1-[(furan-2-carbonylamino)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42825730
(1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148373
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 3647250

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 93148096) is (1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccc(F)c1)N(C(=O)Nc1ccc(C)cc1)CC2.
What is the InChIKey of (1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UUQVYTRQLRMJSH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-17-7-9-21(10-8-17)30-27(33)31-12-11-18-14-24(34-2)25(35-3)15-22(18)23(31)16-29-26(32)19-5-4-6-20(28)13-19/h4-10,13-15,23H,11-12,16H2,1-3H3,(H,29,32)(H,30,33)/t23-/m0/s1.
What are the key properties of (1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 93148096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).