(3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C21H20FN5 — CID 7241284

IUPAC(3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=C[C@H](C)N(C)C[C@@]2(C)[C@H](c2ccc(F)cc2)C1(C#N)C#N
InChIInChI=1S/C21H20FN5/c1-13-8-17-16(9-23)19(26)21(10-24,11-25)18(20(17,2)12-27(13)3)14-4-6-15(22)7-5-14/h4-8,13,16,18,26H,12H2,1-3H3/b26-19+/t13-,16-,18-,20+/m0/s1
InChIKeyYEMZUYNEPGVQBB-HXHGPAJUSA-N
MW361.42 g/mol
LogP3.38
Rot. Bonds1

About (3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 7241284) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is (3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID7241284
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name(3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=C[C@H](C)N(C)C[C@@]2(C)[C@H](c2ccc(F)cc2)C1(C#N)C#N
InChIInChI=1S/C21H20FN5/c1-13-8-17-16(9-23)19(26)21(10-24,11-25)18(20(17,2)12-27(13)3)14-4-6-15(22)7-5-14/h4-8,13,16,18,26H,12H2,1-3H3/b26-19+/t13-,16-,18-,20+/m0/s1
InChIKeyYEMZUYNEPGVQBB-HXHGPAJUSA-N
XLogP3.38
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.38
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 (3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile with MolForge

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Related Compounds

(3R,5R,8R,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 7241278
(3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7113784
(8R,8aR)-8-(4-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7106238
(5R,8R,8aS)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isochromene-5,7,7-tricarbonitrile
CID 11891698
(5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile
CID 11859177
(1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile
CID 11898435
(8S,8aS)-8-(2,4-difluorophenyl)-6-imino-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7113741
(8S,8aS)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7395339
(3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile
CID 7481655
2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 74534931
(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7219530
(8R,8aR)-8-(4-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7241288

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 7241284) is (3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=C[C@H](C)N(C)C[C@@]2(C)[C@H](c2ccc(F)cc2)C1(C#N)C#N.
What is the InChIKey of (3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is YEMZUYNEPGVQBB-HXHGPAJUSA-N. The full InChI is InChI=1S/C21H20FN5/c1-13-8-17-16(9-23)19(26)21(10-24,11-25)18(20(17,2)12-27(13)3)14-4-6-15(22)7-5-14/h4-8,13,16,18,26H,12H2,1-3H3/b26-19+/t13-,16-,18-,20+/m0/s1.
What are the key properties of (3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 361.42 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 7241284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).