methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate

C18H22FNO3 — CID 75517898

IUPACmethyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1C(=O)N1CCc2cc(F)ccc2C1C
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
InChIKeyWMPWHDPVTHEGRD-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.86
Rot. Bonds2

About methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate

methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate (PubChem CID 75517898) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate
PubChem CID75517898
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Namemethyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1C(=O)N1CCc2cc(F)ccc2C1C
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
InChIKeyWMPWHDPVTHEGRD-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate (CID 75517898) is methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate is COC(=O)C1CCCC1C(=O)N1CCc2cc(F)ccc2C1C.
What is the InChIKey of methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate?
The InChIKey is WMPWHDPVTHEGRD-UHFFFAOYSA-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.
What are the key properties of methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate?
methyl 2-(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 methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 75517898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).