methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate

C21H29FN2O2 — CID 171594597

IUPACmethyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCCC1Cc2c(F)cc(C(=O)OC)cc2CN1CC1CC2CCC(C1)N2
InChIInChI=1S/C21H29FN2O2/c1-3-18-10-19-15(8-14(9-20(19)22)21(25)26-2)12-24(18)11-13-6-16-4-5-17(7-13)23-16/h8-9,13,16-18,23H,3-7,10-12H2,1-2H3
InChIKeyXCOHVNISWOFYFC-UHFFFAOYSA-N
MW360.47 g/mol
LogP3.28
Rot. Bonds4

About methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate

methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 171594597) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID171594597
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Namemethyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCCC1Cc2c(F)cc(C(=O)OC)cc2CN1CC1CC2CCC(C1)N2
InChIInChI=1S/C21H29FN2O2/c1-3-18-10-19-15(8-14(9-20(19)22)21(25)26-2)12-24(18)11-13-6-16-4-5-17(7-13)23-16/h8-9,13,16-18,23H,3-7,10-12H2,1-2H3
InChIKeyXCOHVNISWOFYFC-UHFFFAOYSA-N
XLogP3.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 164868130
(3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 174236266
(3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171594380
(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867852
(3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(2-methyl-3-oxo-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868430
3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868459
methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate
CID 175751429
(3R)-2-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)methyl]-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867794
5-fluoro-N-hydroxy-3-methyl-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868377
(7R)-6-(1-azatricyclo[4.2.0.02,8]octan-4-ylmethyl)-7-ethyl-N-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 170136770
methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate
CID 166524679
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate
CID 176578719

Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate (CID 171594597) is methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate is CCC1Cc2c(F)cc(C(=O)OC)cc2CN1CC1CC2CCC(C1)N2.
What is the InChIKey of methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is XCOHVNISWOFYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-3-18-10-19-15(8-14(9-20(19)22)21(25)26-2)12-24(18)11-13-6-16-4-5-17(7-13)23-16/h8-9,13,16-18,23H,3-7,10-12H2,1-2H3.
What are the key properties of methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate?
methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 360.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 171594597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).