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

C25H35FN2O4 — CID 164868549

IUPACmethyl 8-fluoro-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CCN(CC1CC3(CCN(C(=O)OC(C)(C)C)CC3)C1)C2
InChIInChI=1S/C25H35FN2O4/c1-24(2,3)32-23(30)28-9-6-25(7-10-28)13-17(14-25)15-27-8-5-18-11-19(22(29)31-4)12-21(26)20(18)16-27/h11-12,17H,5-10,13-16H2,1-4H3
InChIKeyLLACLCUKXRUELA-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.40
Rot. Bonds3

About 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

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 (PubChem CID 164868549) has the molecular formula C25H35FN2O4 and a molecular weight of 446.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 8-fluoro-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID164868549
Molecular FormulaC25H35FN2O4
Molecular Weight446.56 g/mol
Exact Mass446.26
IUPAC Namemethyl 8-fluoro-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CCN(CC1CC3(CCN(C(=O)OC(C)(C)C)CC3)C1)C2
InChIInChI=1S/C25H35FN2O4/c1-24(2,3)32-23(30)28-9-6-25(7-10-28)13-17(14-25)15-27-8-5-18-11-19(22(29)31-4)12-21(26)20(18)16-27/h11-12,17H,5-10,13-16H2,1-4H3
InChIKeyLLACLCUKXRUELA-UHFFFAOYSA-N
XLogP4.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[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-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.5]nonan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 164867802
methyl 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 164868628
tert-butyl 2-(2-aminoethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155438113
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 2-(aminomethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 56962135
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
tert-butyl 4-[(3-fluoro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 146484876
tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 178074096
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 163517935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(F)c2c(c1)CCN(CC1CC3(CCN(C(=O)OC(C)(C)C)CC3)C1)C2.
What is the InChIKey of 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?
The InChIKey is LLACLCUKXRUELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O4/c1-24(2,3)32-23(30)28-9-6-25(7-10-28)13-17(14-25)15-27-8-5-18-11-19(22(29)31-4)12-21(26)20(18)16-27/h11-12,17H,5-10,13-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 446.56 g/mol, XLogP of 4.40, 3 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-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 164868549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).