5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene

C25H35N — CID 143619682

IUPAC5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene
SMILESC=C/C=C\C=C/CC.CC(C)(C1=CCC=NC=C1)C1CC=CC/C=C\C1
InChIInChI=1S/C17H23N.C8H12/c1-17(2,16-11-8-13-18-14-12-16)15-9-6-4-3-5-7-10-15;1-3-5-7-8-6-4-2/h4-7,11-15H,3,8-10H2,1-2H3;3,5-8H,1,4H2,2H3/b6-4-,7-5?;7-5-,8-6-
InChIKeyVNRJNFBVAKPVOS-VQZQRYLLSA-N
MW349.56 g/mol
LogP7.53
Rot. Bonds5

About 5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene

5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene (PubChem CID 143619682) has the molecular formula C25H35N and a molecular weight of 349.56 g/mol. Its IUPAC name is 5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene.

Molecular Properties

Compound Name5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene
PubChem CID143619682
Molecular FormulaC25H35N
Molecular Weight349.56 g/mol
Exact Mass349.28
IUPAC Name5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene
SMILESC=C/C=C\C=C/CC.CC(C)(C1=CCC=NC=C1)C1CC=CC/C=C\C1
InChIInChI=1S/C17H23N.C8H12/c1-17(2,16-11-8-13-18-14-12-16)15-9-6-4-3-5-7-10-15;1-3-5-7-8-6-4-2/h4-7,11-15H,3,8-10H2,1-2H3;3,5-8H,1,4H2,2H3/b6-4-,7-5?;7-5-,8-6-
InChIKeyVNRJNFBVAKPVOS-VQZQRYLLSA-N
XLogP7.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene with MolForge

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Launch Full Analysis

Related Compounds

N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine
CID 138637184
3,6-ditert-butyl-3H-azepine
CID 10987408
3,5-ditert-butyl-3H-azepine
CID 134891208
3-Methyl-3-propan-2-yl-4-propylazepine
CID 91291807
3-Heptan-4-yl-3-methylazepine
CID 91391155
N-[3-(2-ethylcyclopropylidene)-2-methylprop-1-enyl]-2,3,3,5,5-pentamethylhexan-1-imine
CID 91579874
(3-Ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium
CID 123166358
3-Hexan-3-yl-3-methylazepine
CID 123398492
2-[4-(4,4-Dimethylhexan-3-yl)azepin-3-ylidene]ethanimine
CID 123661040
4-methyl-5-(4-methyloct-5-en-2-yl)-3H-azepine
CID 124010499
7-Tert-butyl-8-methyl-8,8a-dihydroisoquinoline
CID 126540712
3-Methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine
CID 126716301

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene?
The IUPAC name of 5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene (CID 143619682) is 5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene.
What is the SMILES notation for 5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene?
The canonical SMILES for 5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene is C=C/C=C\C=C/CC.CC(C)(C1=CCC=NC=C1)C1CC=CC/C=C\C1.
What is the InChIKey of 5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene?
The InChIKey is VNRJNFBVAKPVOS-VQZQRYLLSA-N. The full InChI is InChI=1S/C17H23N.C8H12/c1-17(2,16-11-8-13-18-14-12-16)15-9-6-4-3-5-7-10-15;1-3-5-7-8-6-4-2/h4-7,11-15H,3,8-10H2,1-2H3;3,5-8H,1,4H2,2H3/b6-4-,7-5?;7-5-,8-6-.
What are the key properties of 5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene?
5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene has a molecular weight of 349.56 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene is sourced from PubChem (CID 143619682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).