4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine

C23H31N — CID 123346363

IUPAC4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine
SMILESC=C(C)C1=NC=CC=C(C(=C)CC2CCCCCC2=CC=CC)C1
InChIInChI=1S/C23H31N/c1-5-6-11-20-12-8-7-9-13-22(20)16-19(4)21-14-10-15-24-23(17-21)18(2)3/h5-6,10-11,14-15,22H,2,4,7-9,12-13,16-17H2,1,3H3
InChIKeyYVVLVYGZLWKOOD-UHFFFAOYSA-N
MW321.51 g/mol
LogP6.88
Rot. Bonds5

About 4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine

4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine (PubChem CID 123346363) has the molecular formula C23H31N and a molecular weight of 321.51 g/mol. Its IUPAC name is 4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine.

Molecular Properties

Compound Name4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine
PubChem CID123346363
Molecular FormulaC23H31N
Molecular Weight321.51 g/mol
Exact Mass321.25
IUPAC Name4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine
SMILESC=C(C)C1=NC=CC=C(C(=C)CC2CCCCCC2=CC=CC)C1
InChIInChI=1S/C23H31N/c1-5-6-11-20-12-8-7-9-13-22(20)16-19(4)21-14-10-15-24-23(17-21)18(2)3/h5-6,10-11,14-15,22H,2,4,7-9,12-13,16-17H2,1,3H3
InChIKeyYVVLVYGZLWKOOD-UHFFFAOYSA-N
XLogP6.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine with MolForge

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Related Compounds

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2-butyl-3-ethyl-6-fluoro-3H-azepine
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2,5-dimethyl-3-(2-methylpropyl)-3H-azepine
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6-(Cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene
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4-(3-cyclohepta-1,6-dien-1-ylpropyl)-N-methylcyclohex-2-en-1-imine
CID 123586387
N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine
CID 123627613
CID 123698691
CID 123698691
(6Z)-7-butan-2-yl-6-but-2-enylidene-2,3,4,5-tetrahydroazepine
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine?
The IUPAC name of 4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine (CID 123346363) is 4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine.
What is the SMILES notation for 4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine?
The canonical SMILES for 4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine is C=C(C)C1=NC=CC=C(C(=C)CC2CCCCCC2=CC=CC)C1.
What is the InChIKey of 4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine?
The InChIKey is YVVLVYGZLWKOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N/c1-5-6-11-20-12-8-7-9-13-22(20)16-19(4)21-14-10-15-24-23(17-21)18(2)3/h5-6,10-11,14-15,22H,2,4,7-9,12-13,16-17H2,1,3H3.
What are the key properties of 4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine?
4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine has a molecular weight of 321.51 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine is sourced from PubChem (CID 123346363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).