methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate

C21H27FN2O3 — CID 164868628

IUPACmethyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CCN(C1CCC3(CC1)CN(C(C)=O)C3)C2
InChIInChI=1S/C21H27FN2O3/c1-14(25)24-12-21(13-24)6-3-17(4-7-21)23-8-5-15-9-16(20(26)27-2)10-19(22)18(15)11-23/h9-10,17H,3-8,11-13H2,1-2H3
InChIKeyQLEMDOBDXLOUEX-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.76
Rot. Bonds2

About methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 164868628) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID164868628
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Namemethyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CCN(C1CCC3(CC1)CN(C(C)=O)C3)C2
InChIInChI=1S/C21H27FN2O3/c1-14(25)24-12-21(13-24)6-3-17(4-7-21)23-8-5-15-9-16(20(26)27-2)10-19(22)18(15)11-23/h9-10,17H,3-8,11-13H2,1-2H3
InChIKeyQLEMDOBDXLOUEX-UHFFFAOYSA-N
XLogP2.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 164868628) is methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1cc(F)c2c(c1)CCN(C1CCC3(CC1)CN(C(C)=O)C3)C2.
What is the InChIKey of methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is QLEMDOBDXLOUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-14(25)24-12-21(13-24)6-3-17(4-7-21)23-8-5-15-9-16(20(26)27-2)10-19(22)18(15)11-23/h9-10,17H,3-8,11-13H2,1-2H3.
What are the key properties of methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 164868628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).