benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C20H30FN5O2 — CID 162432845

IUPACbenzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESNN/N=C(\N)CC[C@@]1(F)CCC2CNC(C(=O)OCc3ccccc3)CC2C1
InChIInChI=1S/C20H30FN5O2/c21-20(9-7-18(22)25-26-23)8-6-15-12-24-17(10-16(15)11-20)19(27)28-13-14-4-2-1-3-5-14/h1-5,15-17,24,26H,6-13,23H2,(H2,22,25)/t15?,16?,17?,20-/m0/s1
InChIKeySWWBJVLZQFUXTP-ZHHSLPHTSA-N
MW391.49 g/mol
LogP1.73
Rot. Bonds7

About benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 162432845) has the molecular formula C20H30FN5O2 and a molecular weight of 391.49 g/mol. Its IUPAC name is benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID162432845
Molecular FormulaC20H30FN5O2
Molecular Weight391.49 g/mol
Exact Mass391.24
IUPAC Namebenzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESNN/N=C(\N)CC[C@@]1(F)CCC2CNC(C(=O)OCc3ccccc3)CC2C1
InChIInChI=1S/C20H30FN5O2/c21-20(9-7-18(22)25-26-23)8-6-15-12-24-17(10-16(15)11-20)19(27)28-13-14-4-2-1-3-5-14/h1-5,15-17,24,26H,6-13,23H2,(H2,22,25)/t15?,16?,17?,20-/m0/s1
InChIKeySWWBJVLZQFUXTP-ZHHSLPHTSA-N
XLogP1.73
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-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

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 (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
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 (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate
CID 163225863
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate
CID 139359846
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
CID 169198673
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
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
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
benzyl (2R,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
CID 175022601
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 (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 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) is benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is NN/N=C(\N)CC[C@@]1(F)CCC2CNC(C(=O)OCc3ccccc3)CC2C1.
What is the InChIKey of benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is SWWBJVLZQFUXTP-ZHHSLPHTSA-N. The full InChI is InChI=1S/C20H30FN5O2/c21-20(9-7-18(22)25-26-23)8-6-15-12-24-17(10-16(15)11-20)19(27)28-13-14-4-2-1-3-5-14/h1-5,15-17,24,26H,6-13,23H2,(H2,22,25)/t15?,16?,17?,20-/m0/s1.
What are the key properties of benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 162432845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).