methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate

C24H33FN2O4 — CID 164867802

IUPACmethyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CCN(C1CC3(CCCCN3C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C24H33FN2O4/c1-23(2,3)31-22(29)27-9-6-5-8-24(27)13-18(14-24)26-10-7-16-11-17(21(28)30-4)12-20(25)19(16)15-26/h11-12,18H,5-10,13-15H2,1-4H3
InChIKeyYCFSCACTLCCXPA-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.29
Rot. Bonds2

About methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 164867802) has the molecular formula C24H33FN2O4 and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID164867802
Molecular FormulaC24H33FN2O4
Molecular Weight432.54 g/mol
Exact Mass432.24
IUPAC Namemethyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CCN(C1CC3(CCCCN3C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C24H33FN2O4/c1-23(2,3)31-22(29)27-9-6-5-8-24(27)13-18(14-24)26-10-7-16-11-17(21(28)30-4)12-20(25)19(16)15-26/h11-12,18H,5-10,13-15H2,1-4H3
InChIKeyYCFSCACTLCCXPA-UHFFFAOYSA-N
XLogP4.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-7-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 164868595
methyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 164867978
ethane;methyl 8-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-7-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 164868594
methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 164868305
methyl 8-fluoro-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 164868549
methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 164868628
(8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid
CID 174236272
methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate
CID 175751429
tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162
8-fluoro-N-hydroxy-2-[(8S)-spiro[3.5]nonan-8-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 171594598
2-[(8S)-5-azaspiro[3.5]nonan-8-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868497
5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.4]octane-2-carboxylic acid
CID 56962184

Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 164867802) is methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1cc(F)c2c(c1)CCN(C1CC3(CCCCN3C(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is YCFSCACTLCCXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O4/c1-23(2,3)31-22(29)27-9-6-5-8-24(27)13-18(14-24)26-10-7-16-11-17(21(28)30-4)12-20(25)19(16)15-26/h11-12,18H,5-10,13-15H2,1-4H3.
What are the key properties of methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-fluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 164867802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).