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

C21H20FN5 — CID 1039767

IUPAC(8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3F)[C@@H]2C1
InChIInChI=1S/C21H20FN5/c1-2-8-27-9-7-14-16(10-23)20(26)21(12-24,13-25)19(17(14)11-27)15-5-3-4-6-18(15)22/h3-7,17,19H,2,8-9,11,26H2,1H3/t17-,19-/m1/s1
InChIKeyOBIHWBOODSBNFV-IEBWSBKVSA-N
MW361.42 g/mol
LogP2.96
Rot. Bonds3

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

(8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 1039767) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is (8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID1039767
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name(8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3F)[C@@H]2C1
InChIInChI=1S/C21H20FN5/c1-2-8-27-9-7-14-16(10-23)20(26)21(12-24,13-25)19(17(14)11-27)15-5-3-4-6-18(15)22/h3-7,17,19H,2,8-9,11,26H2,1H3/t17-,19-/m1/s1
InChIKeyOBIHWBOODSBNFV-IEBWSBKVSA-N
XLogP2.96
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.96
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-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 1039767) is (8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3F)[C@@H]2C1.
What is the InChIKey of (8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is OBIHWBOODSBNFV-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H20FN5/c1-2-8-27-9-7-14-16(10-23)20(26)21(12-24,13-25)19(17(14)11-27)15-5-3-4-6-18(15)22/h3-7,17,19H,2,8-9,11,26H2,1H3/t17-,19-/m1/s1.
What are the key properties of (8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 361.42 g/mol, XLogP of 2.96, 3 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-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 1039767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).