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

C24H35FN2O4 — CID 164868594

IUPACethane;methyl 8-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-7-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCC.COC(=O)c1cc(F)c2c(c1)CCN(C1CCC13CN(C(=O)OC(C)(C)C)C3)C2
InChIInChI=1S/C22H29FN2O4.C2H6/c1-21(2,3)29-20(27)25-12-22(13-25)7-5-18(22)24-8-6-14-9-15(19(26)28-4)10-17(23)16(14)11-24;1-2/h9-10,18H,5-8,11-13H2,1-4H3;1-2H3
InChIKeyFMAVGYYURSYJPF-UHFFFAOYSA-N
MW434.55 g/mol
LogP4.40
Rot. Bonds2

About 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

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 (PubChem CID 164868594) has the molecular formula C24H35FN2O4 and a molecular weight of 434.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;methyl 8-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-7-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID164868594
Molecular FormulaC24H35FN2O4
Molecular Weight434.55 g/mol
Exact Mass434.26
IUPAC Nameethane;methyl 8-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-7-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCC.COC(=O)c1cc(F)c2c(c1)CCN(C1CCC13CN(C(=O)OC(C)(C)C)C3)C2
InChIInChI=1S/C22H29FN2O4.C2H6/c1-21(2,3)29-20(27)25-12-22(13-25)7-5-18(22)24-8-6-14-9-15(19(26)28-4)10-17(23)16(14)11-24;1-2/h9-10,18H,5-8,11-13H2,1-4H3;1-2H3
InChIKeyFMAVGYYURSYJPF-UHFFFAOYSA-N
XLogP4.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
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
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
8-fluoro-N-hydroxy-2-[(3S)-spiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598450
8-fluoro-N-hydroxy-2-[(3R)-spiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598530
methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 164868305
2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 171594453
tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 178074096
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COC(=O)c1cc(F)c2c(c1)CCN(C1CCC13CN(C(=O)OC(C)(C)C)C3)C2.
What is the InChIKey of 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?
The InChIKey is FMAVGYYURSYJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4.C2H6/c1-21(2,3)29-20(27)25-12-22(13-25)7-5-18(22)24-8-6-14-9-15(19(26)28-4)10-17(23)16(14)11-24;1-2/h9-10,18H,5-8,11-13H2,1-4H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 434.55 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164868594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).