(8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C19H15ClFN5 — CID 51522473

IUPAC(8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3c(F)cccc3Cl)[C@@H]2C1
InChIInChI=1S/C19H15ClFN5/c1-26-6-5-11-12(7-22)18(25)19(9-23,10-24)17(13(11)8-26)16-14(20)3-2-4-15(16)21/h2-5,13,17H,6,8,25H2,1H3/t13-,17+/m1/s1
InChIKeyNEIACYGSZUEVRF-DYVFJYSZSA-N
MW367.82 g/mol
LogP2.83
Rot. Bonds1

About (8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 51522473) has the molecular formula C19H15ClFN5 and a molecular weight of 367.82 g/mol. Its IUPAC name is (8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID51522473
Molecular FormulaC19H15ClFN5
Molecular Weight367.82 g/mol
Exact Mass367.10
IUPAC Name(8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3c(F)cccc3Cl)[C@@H]2C1
InChIInChI=1S/C19H15ClFN5/c1-26-6-5-11-12(7-22)18(25)19(9-23,10-24)17(13(11)8-26)16-14(20)3-2-4-15(16)21/h2-5,13,17H,6,8,25H2,1H3/t13-,17+/m1/s1
InChIKeyNEIACYGSZUEVRF-DYVFJYSZSA-N
XLogP2.83
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 51522473) is (8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3c(F)cccc3Cl)[C@@H]2C1.
What is the InChIKey of (8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is NEIACYGSZUEVRF-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H15ClFN5/c1-26-6-5-11-12(7-22)18(25)19(9-23,10-24)17(13(11)8-26)16-14(20)3-2-4-15(16)21/h2-5,13,17H,6,8,25H2,1H3/t13-,17+/m1/s1.
What are the key properties of (8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 367.82 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-amino-8-(2-chloro-6-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 51522473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).