3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane

C32H48FN — CID 145410492

IUPAC3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane
SMILESCC.CC.CC=CCC1CC(C)=C(F)C2=C1c1nccc3cccc(c13)C2(C)C.CCC(C)C
InChIInChI=1S/C23H24FN.C5H12.2C2H6/c1-5-6-8-16-13-14(2)21(24)20-19(16)22-18-15(11-12-25-22)9-7-10-17(18)23(20,3)4;1-4-5(2)3;2*1-2/h5-7,9-12,16H,8,13H2,1-4H3;5H,4H2,1-3H3;2*1-2H3
InChIKeyQZIJMAZQALGEQI-UHFFFAOYSA-N
MW465.74 g/mol
LogP10.61
Rot. Bonds3

About 3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane

3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane (PubChem CID 145410492) has the molecular formula C32H48FN and a molecular weight of 465.74 g/mol. Its IUPAC name is 3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane.

Molecular Properties

Compound Name3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane
PubChem CID145410492
Molecular FormulaC32H48FN
Molecular Weight465.74 g/mol
Exact Mass465.38
IUPAC Name3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane
SMILESCC.CC.CC=CCC1CC(C)=C(F)C2=C1c1nccc3cccc(c13)C2(C)C.CCC(C)C
InChIInChI=1S/C23H24FN.C5H12.2C2H6/c1-5-6-8-16-13-14(2)21(24)20-19(16)22-18-15(11-12-25-22)9-7-10-17(18)23(20,3)4;1-4-5(2)3;2*1-2/h5-7,9-12,16H,8,13H2,1-4H3;5H,4H2,1-3H3;2*1-2H3
InChIKeyQZIJMAZQALGEQI-UHFFFAOYSA-N
XLogP10.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.74
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane with MolForge

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Related Compounds

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CID 142398667
3-(2-ethyl-1-methylcyclopropyl)-8,8-dimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 164529234
2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 144782134
6-fluoro-4,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 134201762
1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 145082671
CID 154612633
CID 154612633
6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaene
CID 140837740
N-(8,8-dimethyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-8,8-dimethyl-N-phenyl-3,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine
CID 170523808
2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane
CID 142402961
spiro[16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-8,9'-fluorene]
CID 59522731
CID 59865388
CID 59865388

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane?
The IUPAC name of 3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane (CID 145410492) is 3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane.
What is the SMILES notation for 3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane?
The canonical SMILES for 3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane is CC.CC.CC=CCC1CC(C)=C(F)C2=C1c1nccc3cccc(c13)C2(C)C.CCC(C)C.
What is the InChIKey of 3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane?
The InChIKey is QZIJMAZQALGEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN.C5H12.2C2H6/c1-5-6-8-16-13-14(2)21(24)20-19(16)22-18-15(11-12-25-22)9-7-10-17(18)23(20,3)4;1-4-5(2)3;2*1-2/h5-7,9-12,16H,8,13H2,1-4H3;5H,4H2,1-3H3;2*1-2H3.
What are the key properties of 3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane?
3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane has a molecular weight of 465.74 g/mol, XLogP of 10.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane is sourced from PubChem (CID 145410492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).