2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile

C20H18FN5 — CID 74534931

IUPAC2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C(c2ccc(F)cc2)C2CN(CC)CC=C2C1(C#N)C#N
InChIInChI=1S/C20H18FN5/c1-2-26-8-7-17-16(10-26)18(13-3-5-14(21)6-4-13)15(9-22)19(25)20(17,11-23)12-24/h3-7,15-16,18,25H,2,8,10H2,1H3/b25-19+
InChIKeyMIOZMXKCIOWEPQ-NCELDCMTSA-N
MW347.40 g/mol
LogP2.99
Rot. Bonds2

About 2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile

2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile (PubChem CID 74534931) has the molecular formula C20H18FN5 and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
PubChem CID74534931
Molecular FormulaC20H18FN5
Molecular Weight347.40 g/mol
Exact Mass347.15
IUPAC Name2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C(c2ccc(F)cc2)C2CN(CC)CC=C2C1(C#N)C#N
InChIInChI=1S/C20H18FN5/c1-2-26-8-7-17-16(10-26)18(13-3-5-14(21)6-4-13)15(9-22)19(25)20(17,11-23)12-24/h3-7,15-16,18,25H,2,8,10H2,1H3/b25-19+
InChIKeyMIOZMXKCIOWEPQ-NCELDCMTSA-N
XLogP2.99
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile with MolForge

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Related Compounds

methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307329
(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 6949077
(8R,8aS)-6-amino-2-ethyl-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51673506
ethyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7307338
(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 7711966
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
(4S,4aR,6R)-6-tert-butyl-4-(4-ethylphenyl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307348
(8S,8aS)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7395339
(8S,8aS)-8-(2,4-difluorophenyl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336537
(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
(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51667347
(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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
The IUPAC name of 2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile (CID 74534931) is 2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile.
What is the SMILES notation for 2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
The canonical SMILES for 2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile is [H]/N=C1\C(C#N)C(c2ccc(F)cc2)C2CN(CC)CC=C2C1(C#N)C#N.
What is the InChIKey of 2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
The InChIKey is MIOZMXKCIOWEPQ-NCELDCMTSA-N. The full InChI is InChI=1S/C20H18FN5/c1-2-26-8-7-17-16(10-26)18(13-3-5-14(21)6-4-13)15(9-22)19(25)20(17,11-23)12-24/h3-7,15-16,18,25H,2,8,10H2,1H3/b25-19+.
What are the key properties of 2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile has a molecular weight of 347.40 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile is sourced from PubChem (CID 74534931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).