3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione

C17H23NO2 — CID 91579620

IUPAC3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)=C1C=CC(N2CCCCCC2)=CC1
InChIInChI=1S/C17H23NO2/c1-13(19)17(14(2)20)15-7-9-16(10-8-15)18-11-5-3-4-6-12-18/h7,9-10H,3-6,8,11-12H2,1-2H3
InChIKeyDMIZHBJCDMYCTG-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.18
Rot. Bonds3

About 3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione

3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione (PubChem CID 91579620) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione
PubChem CID91579620
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)=C1C=CC(N2CCCCCC2)=CC1
InChIInChI=1S/C17H23NO2/c1-13(19)17(14(2)20)15-7-9-16(10-8-15)18-11-5-3-4-6-12-18/h7,9-10H,3-6,8,11-12H2,1-2H3
InChIKeyDMIZHBJCDMYCTG-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-Propyl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione
CID 10922006
(4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one
CID 126698302
2,3,5-Trimethyl-6-[3-[(2-methylcyclohexa-1,5-dien-1-yl)-prop-1-en-2-ylamino]propyl]cyclohexa-2,5-diene-1,4-dione
CID 137507092
6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane
CID 142863538
ethane;1,2,5-trimethyl-6-[(Z)-prop-1-enyl]-2,3-dihydropyridin-4-one
CID 142959923
2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one
CID 166751595
1-Propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione
CID 10878651
6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one
CID 142863539
1,2,5-trimethyl-6-[(Z)-prop-1-enyl]-2,3-dihydropyridin-4-one
CID 142959924
(1Z)-1-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-2-yl]azepan-4-ylidene]butan-2-one
CID 145584884

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione?
The IUPAC name of 3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione (CID 91579620) is 3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione?
The canonical SMILES for 3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione is CC(=O)C(C(C)=O)=C1C=CC(N2CCCCCC2)=CC1.
What is the InChIKey of 3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione?
The InChIKey is DMIZHBJCDMYCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(19)17(14(2)20)15-7-9-16(10-8-15)18-11-5-3-4-6-12-18/h7,9-10H,3-6,8,11-12H2,1-2H3.
What are the key properties of 3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione?
3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione has a molecular weight of 273.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione is sourced from PubChem (CID 91579620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).