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

C24H33FN2O4 — CID 164867978

IUPACmethyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CCN(C1CCC13CCN(C(=O)OC(C)(C)C)CC3)C2
InChIInChI=1S/C24H33FN2O4/c1-23(2,3)31-22(29)26-11-8-24(9-12-26)7-5-20(24)27-10-6-16-13-17(21(28)30-4)14-19(25)18(16)15-27/h13-14,20H,5-12,15H2,1-4H3
InChIKeyRIOOEAWXCYLTRH-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.15
Rot. Bonds2

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

methyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 164867978) has the molecular formula C24H33FN2O4 and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID164867978
Molecular FormulaC24H33FN2O4
Molecular Weight432.54 g/mol
Exact Mass432.24
IUPAC Namemethyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CCN(C1CCC13CCN(C(=O)OC(C)(C)C)CC3)C2
InChIInChI=1S/C24H33FN2O4/c1-23(2,3)31-22(29)26-11-8-24(9-12-26)7-5-20(24)27-10-6-16-13-17(21(28)30-4)14-19(25)18(16)15-27/h13-14,20H,5-12,15H2,1-4H3
InChIKeyRIOOEAWXCYLTRH-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-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
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 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 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
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-(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 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 164868305
tert-butyl 3-morpholin-4-yl-7-azaspiro[3.5]nonane-7-carboxylate
CID 176884220
tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 178074096
2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 171594453

Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of 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) is methyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1cc(F)c2c(c1)CCN(C1CCC13CCN(C(=O)OC(C)(C)C)CC3)C2.
What is the InChIKey of methyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is RIOOEAWXCYLTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O4/c1-23(2,3)31-22(29)26-11-8-24(9-12-26)7-5-20(24)27-10-6-16-13-17(21(28)30-4)14-19(25)18(16)15-27/h13-14,20H,5-12,15H2,1-4H3.
What are the key properties of methyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 8-fluoro-2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 4.15, 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-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 164867978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).