[(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium

C25H22FN5+2 — CID 6973877

IUPAC[(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium
SMILESN#C[C@H]1C(=[NH2+])C(C#N)(C#N)C2=CC[NH+](Cc3ccccc3)C[C@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C25H20FN5/c26-19-8-4-7-18(11-19)23-20(12-27)24(30)25(15-28,16-29)22-9-10-31(14-21(22)23)13-17-5-2-1-3-6-17/h1-9,11,20-21,23,30H,10,13-14H2/p+2/t20-,21-,23-/m1/s1
InChIKeyQHMVYWHTGUJIBF-MQSCRBSSSA-P
MW411.48 g/mol
LogP0.94
Rot. Bonds3

About [(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium

[(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium (PubChem CID 6973877) has the molecular formula C25H22FN5+2 and a molecular weight of 411.48 g/mol. Its IUPAC name is [(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium.

Molecular Properties

Compound Name[(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium
PubChem CID6973877
Molecular FormulaC25H22FN5+2
Molecular Weight411.48 g/mol
Exact Mass411.18
IUPAC Name[(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium
SMILESN#C[C@H]1C(=[NH2+])C(C#N)(C#N)C2=CC[NH+](Cc3ccccc3)C[C@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C25H20FN5/c26-19-8-4-7-18(11-19)23-20(12-27)24(30)25(15-28,16-29)22-9-10-31(14-21(22)23)13-17-5-2-1-3-6-17/h1-9,11,20-21,23,30H,10,13-14H2/p+2/t20-,21-,23-/m1/s1
InChIKeyQHMVYWHTGUJIBF-MQSCRBSSSA-P
XLogP0.94
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium 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

(7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236400
(7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236394
(8R,8aS)-2-ethyl-8-(3-fluorophenyl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236537
ethyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7307338
(7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7241422
tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965408
(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7182837
1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80598717
ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005829
(4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile
CID 7358724
2,2-bis(3-fluorophenyl)cyclopropan-1-ol;N-methyl-1-phenylmethanamine;hydrochloride
CID 19364520
1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
CID 7027955

Frequently Asked Questions

What is the IUPAC name of [(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium?
The IUPAC name of [(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium (CID 6973877) is [(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium.
What is the SMILES notation for [(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium?
The canonical SMILES for [(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium is N#C[C@H]1C(=[NH2+])C(C#N)(C#N)C2=CC[NH+](Cc3ccccc3)C[C@H]2[C@@H]1c1cccc(F)c1.
What is the InChIKey of [(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium?
The InChIKey is QHMVYWHTGUJIBF-MQSCRBSSSA-P. The full InChI is InChI=1S/C25H20FN5/c26-19-8-4-7-18(11-19)23-20(12-27)24(30)25(15-28,16-29)22-9-10-31(14-21(22)23)13-17-5-2-1-3-6-17/h1-9,11,20-21,23,30H,10,13-14H2/p+2/t20-,21-,23-/m1/s1.
What are the key properties of [(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium?
[(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium has a molecular weight of 411.48 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium is sourced from PubChem (CID 6973877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).