(4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine

C21H31N — CID 145082650

IUPAC(4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine
SMILESCCC1=CC=CC(C)(C)C=C1C1/C=N\C=C/C(C)(C)C[C@H]1C
InChIInChI=1S/C21H31N/c1-7-17-9-8-10-20(3,4)14-18(17)19-15-22-12-11-21(5,6)13-16(19)2/h8-12,14-16,19H,7,13H2,1-6H3/b12-11-,22-15-/t16-,19?/m1/s1
InChIKeyWRNCGOIPZCJJLJ-OWWHGWGASA-N
MW297.49 g/mol
LogP6.11
Rot. Bonds2

About (4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine

(4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine (PubChem CID 145082650) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine.

Molecular Properties

Compound Name(4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine
PubChem CID145082650
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine
SMILESCCC1=CC=CC(C)(C)C=C1C1/C=N\C=C/C(C)(C)C[C@H]1C
InChIInChI=1S/C21H31N/c1-7-17-9-8-10-20(3,4)14-18(17)19-15-22-12-11-21(5,6)13-16(19)2/h8-12,14-16,19H,7,13H2,1-6H3/b12-11-,22-15-/t16-,19?/m1/s1
InChIKeyWRNCGOIPZCJJLJ-OWWHGWGASA-N
XLogP6.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine?
The IUPAC name of (4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine (CID 145082650) is (4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine.
What is the SMILES notation for (4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine?
The canonical SMILES for (4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine is CCC1=CC=CC(C)(C)C=C1C1/C=N\C=C/C(C)(C)C[C@H]1C.
What is the InChIKey of (4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine?
The InChIKey is WRNCGOIPZCJJLJ-OWWHGWGASA-N. The full InChI is InChI=1S/C21H31N/c1-7-17-9-8-10-20(3,4)14-18(17)19-15-22-12-11-21(5,6)13-16(19)2/h8-12,14-16,19H,7,13H2,1-6H3/b12-11-,22-15-/t16-,19?/m1/s1.
What are the key properties of (4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine?
(4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine has a molecular weight of 297.49 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7Z)-3-(7-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,6,6-trimethyl-4,5-dihydro-3H-azocine is sourced from PubChem (CID 145082650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).