(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H28FN3O4 — CID 93151382

IUPAC(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1C)N(C(=O)Nc1ccccc1F)CC2
InChIInChI=1S/C27H28FN3O4/c1-17-8-4-5-9-19(17)26(32)29-16-23-20-15-25(35-3)24(34-2)14-18(20)12-13-31(23)27(33)30-22-11-7-6-10-21(22)28/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,29,32)(H,30,33)/t23-/m1/s1
InChIKeyFFEMYSPBGILDKI-HSZRJFAPSA-N
MW477.54 g/mol
LogP4.71
Rot. Bonds6

About (1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 93151382) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID93151382
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1C)N(C(=O)Nc1ccccc1F)CC2
InChIInChI=1S/C27H28FN3O4/c1-17-8-4-5-9-19(17)26(32)29-16-23-20-15-25(35-3)24(34-2)14-18(20)12-13-31(23)27(33)30-22-11-7-6-10-21(22)28/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,29,32)(H,30,33)/t23-/m1/s1
InChIKeyFFEMYSPBGILDKI-HSZRJFAPSA-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 (1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148349
N-[[(1S)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148348
(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-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144949
(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148096
N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148310
(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148378
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267
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
methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92819038
methyl 2-[[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 46095912

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 93151382) is (1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1C)N(C(=O)Nc1ccccc1F)CC2.
What is the InChIKey of (1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is FFEMYSPBGILDKI-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-17-8-4-5-9-19(17)26(32)29-16-23-20-15-25(35-3)24(34-2)14-18(20)12-13-31(23)27(33)30-22-11-7-6-10-21(22)28/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,29,32)(H,30,33)/t23-/m1/s1.
What are the key properties of (1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-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 (1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 93151382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).