5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine

C37H53FN2 — CID 155394809

IUPAC5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine
SMILESC#CC1C(C)CC(=CC/C(=C\C)CN2C(=C)CC(CCCC)=C(CC=C)CC2C=CCCCC=C)/C(=C/F)N1C
InChIInChI=1S/C37H53FN2/c1-9-14-16-17-18-21-35-26-32(19-11-3)33(20-15-10-2)25-30(7)40(35)28-31(12-4)22-23-34-24-29(6)36(13-5)39(8)37(34)27-38/h5,9,11-12,18,21,23,27,29,35-36H,1,3,7,10,14-17,19-20,22,24-26,28H2,2,4,6,8H3/b21-18?,31-12+,34-23?,37-27-
InChIKeyQZKUOSSMYCANDS-TYVFFKMNSA-N
MW544.84 g/mol
LogP9.99
Rot. Bonds14

About 5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine

5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine (PubChem CID 155394809) has the molecular formula C37H53FN2 and a molecular weight of 544.84 g/mol. Its IUPAC name is 5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine.

Molecular Properties

Compound Name5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine
PubChem CID155394809
Molecular FormulaC37H53FN2
Molecular Weight544.84 g/mol
Exact Mass544.42
IUPAC Name5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine
SMILESC#CC1C(C)CC(=CC/C(=C\C)CN2C(=C)CC(CCCC)=C(CC=C)CC2C=CCCCC=C)/C(=C/F)N1C
InChIInChI=1S/C37H53FN2/c1-9-14-16-17-18-21-35-26-32(19-11-3)33(20-15-10-2)25-30(7)40(35)28-31(12-4)22-23-34-24-29(6)36(13-5)39(8)37(34)27-38/h5,9,11-12,18,21,23,27,29,35-36H,1,3,7,10,14-17,19-20,22,24-26,28H2,2,4,6,8H3/b21-18?,31-12+,34-23?,37-27-
InChIKeyQZKUOSSMYCANDS-TYVFFKMNSA-N
XLogP9.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.84
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-N-(7-fluoronon-3-en-8-ynyl)-N,4,5-trimethyl-3-prop-1-en-2-ylnona-1,3-dien-2-amine
CID 130242987
(3E,5R,6S)-2-but-3-ynylidene-3-(1-cyclobutylethylidene)-6-fluoro-1,5-dimethylpiperidine
CID 173814138
1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine
CID 130329687
(10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline
CID 138649940
4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine
CID 155183518
(2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine
CID 170001985
N-[1-[4-(4-ethylpiperidin-1-yl)-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]ethenyl]-N,2,6-trimethylhepta-1,6-dien-3-amine
CID 178649092

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine?
The IUPAC name of 5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine (CID 155394809) is 5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine.
What is the SMILES notation for 5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine?
The canonical SMILES for 5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine is C#CC1C(C)CC(=CC/C(=C\C)CN2C(=C)CC(CCCC)=C(CC=C)CC2C=CCCCC=C)/C(=C/F)N1C.
What is the InChIKey of 5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine?
The InChIKey is QZKUOSSMYCANDS-TYVFFKMNSA-N. The full InChI is InChI=1S/C37H53FN2/c1-9-14-16-17-18-21-35-26-32(19-11-3)33(20-15-10-2)25-30(7)40(35)28-31(12-4)22-23-34-24-29(6)36(13-5)39(8)37(34)27-38/h5,9,11-12,18,21,23,27,29,35-36H,1,3,7,10,14-17,19-20,22,24-26,28H2,2,4,6,8H3/b21-18?,31-12+,34-23?,37-27-.
What are the key properties of 5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine?
5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine has a molecular weight of 544.84 g/mol, XLogP of 9.99, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[(E)-2-[2-[(2Z)-6-ethynyl-2-(fluoromethylidene)-1,5-dimethylpiperidin-3-ylidene]ethyl]but-2-enyl]-2-hepta-1,6-dienyl-7-methylidene-4-prop-2-enyl-3,6-dihydro-2H-azepine is sourced from PubChem (CID 155394809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).