(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile

C19H16FN5 — CID 7711966

IUPAC(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)[C@H](c2ccccc2F)[C@H]2CN(C)CC=C2C1(C#N)C#N
InChIInChI=1S/C19H16FN5/c1-25-7-6-15-14(9-25)17(12-4-2-3-5-16(12)20)13(8-21)18(24)19(15,10-22)11-23/h2-6,13-14,17,24H,7,9H2,1H3/b24-18+/t13-,14+,17+/m1/s1
InChIKeyXSYSERVMSGYQBV-KTRSRKKOSA-N
MW333.37 g/mol
LogP2.60
Rot. Bonds1

About (7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile

(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile (PubChem CID 7711966) has the molecular formula C19H16FN5 and a molecular weight of 333.37 g/mol. Its IUPAC name is (7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
PubChem CID7711966
Molecular FormulaC19H16FN5
Molecular Weight333.37 g/mol
Exact Mass333.14
IUPAC Name(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)[C@H](c2ccccc2F)[C@H]2CN(C)CC=C2C1(C#N)C#N
InChIInChI=1S/C19H16FN5/c1-25-7-6-15-14(9-25)17(12-4-2-3-5-16(12)20)13(8-21)18(24)19(15,10-22)11-23/h2-6,13-14,17,24H,7,9H2,1H3/b24-18+/t13-,14+,17+/m1/s1
InChIKeyXSYSERVMSGYQBV-KTRSRKKOSA-N
XLogP2.60
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.60
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'}

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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
2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 74534931
(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 6949077
(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
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,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7708006
methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-6-imino-2-propan-2-yl-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7409161
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
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
(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
8-(2-chlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78428225
(8S,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11878423

Frequently Asked Questions

What is the IUPAC name of (7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
The IUPAC name of (7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile (CID 7711966) is (7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile.
What is the SMILES notation for (7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
The canonical SMILES for (7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile is [H]/N=C1\[C@H](C#N)[C@H](c2ccccc2F)[C@H]2CN(C)CC=C2C1(C#N)C#N.
What is the InChIKey of (7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
The InChIKey is XSYSERVMSGYQBV-KTRSRKKOSA-N. The full InChI is InChI=1S/C19H16FN5/c1-25-7-6-15-14(9-25)17(12-4-2-3-5-16(12)20)13(8-21)18(24)19(15,10-22)11-23/h2-6,13-14,17,24H,7,9H2,1H3/b24-18+/t13-,14+,17+/m1/s1.
What are the key properties of (7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile has a molecular weight of 333.37 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile is sourced from PubChem (CID 7711966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).