cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate

C18H22FNO3 — CID 98891391

IUPACcis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1C(=O)N1CCc2cc(F)ccc2[C@@H]1C
InChIInChI=1S/C18H22FNO3/c1-11-14-7-6-13(19)10-12(14)8-9-20(11)17(21)15-4-3-5-16(15)18(22)23-2/h6-7,10-11,15-16H,3-5,8-9H2,1-2H3/t11-,15-,16+/m0/s1
InChIKeyWMPWHDPVTHEGRD-KNXALSJPSA-N
MW319.38 g/mol
LogP2.86
Rot. Bonds2

About cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate

cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate (PubChem CID 98891391) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate
PubChem CID98891391
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Namecis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1C(=O)N1CCc2cc(F)ccc2[C@@H]1C
InChIInChI=1S/C18H22FNO3/c1-11-14-7-6-13(19)10-12(14)8-9-20(11)17(21)15-4-3-5-16(15)18(22)23-2/h6-7,10-11,15-16H,3-5,8-9H2,1-2H3/t11-,15-,16+/m0/s1
InChIKeyWMPWHDPVTHEGRD-KNXALSJPSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{2-[(Tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}propanoic acid
CID 66832941
cis-(1S,2R)-2-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 145974303
Methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate
CID 25155270
Methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate
CID 25155271
methyl 9-(3,4-dihydroisoquinolin-2(1H)-yl)-8-fluoro-9-oxononanoate
CID 135391123
methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
CID 42691560
methyl 4-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
CID 42691562
2-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 57519583
methyl 8-(10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-8-oxooctanoate
CID 132461455
methyl (1R,2S,3R,4S)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132461877
Methyl 4-(1-benzylpiperidin-1-ium-1-yl)-3-(4-fluorophenyl)-4-oxobutanoate
CID 53641893
Ethyl 4-(2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate
CID 58597314

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate (CID 98891391) is cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@@H]1C(=O)N1CCc2cc(F)ccc2[C@@H]1C.
What is the InChIKey of cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate?
The InChIKey is WMPWHDPVTHEGRD-KNXALSJPSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-11-14-7-6-13(19)10-12(14)8-9-20(11)17(21)15-4-3-5-16(15)18(22)23-2/h6-7,10-11,15-16H,3-5,8-9H2,1-2H3/t11-,15-,16+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate?
cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 98891391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).