benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C20H26FN5O2 — CID 168745610

IUPACbenzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@H]2C[C@@](F)(CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C20H26FN5O2/c21-20(9-7-18-23-25-26-24-18)8-6-15-12-22-17(10-16(15)11-20)19(27)28-13-14-4-2-1-3-5-14/h1-5,15-17,22H,6-13H2,(H,23,24,25,26)/t15-,16-,17-,20-/m0/s1
InChIKeyIAZQUMKBWOREGQ-BOSXTWCSSA-N
MW387.46 g/mol
LogP2.36
Rot. Bonds6

About benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 168745610) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID168745610
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Namebenzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@H]2C[C@@](F)(CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C20H26FN5O2/c21-20(9-7-18-23-25-26-24-18)8-6-15-12-22-17(10-16(15)11-20)19(27)28-13-14-4-2-1-3-5-14/h1-5,15-17,22H,6-13H2,(H,23,24,25,26)/t15-,16-,17-,20-/m0/s1
InChIKeyIAZQUMKBWOREGQ-BOSXTWCSSA-N
XLogP2.36
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 162432852
benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 162432845
benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate
CID 163225863
[(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 170194486
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
CID 169198673
benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate
CID 139359846
acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 168971573
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
(3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 168971421
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate
CID 71029556

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 168745610) is benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is O=C(OCc1ccccc1)[C@@H]1C[C@H]2C[C@@](F)(CCc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is IAZQUMKBWOREGQ-BOSXTWCSSA-N. The full InChI is InChI=1S/C20H26FN5O2/c21-20(9-7-18-23-25-26-24-18)8-6-15-12-22-17(10-16(15)11-20)19(27)28-13-14-4-2-1-3-5-14/h1-5,15-17,22H,6-13H2,(H,23,24,25,26)/t15-,16-,17-,20-/m0/s1.
What are the key properties of benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 168745610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).