3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene

C28H34FN — CID 155300341

IUPAC3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene
SMILESCCC=CC1(C2CC=C(F)C3=C2c2nccc4c2=C(C(C)(C)C=4)C3(C)C)CC1CC
InChIInChI=1S/C28H34FN/c1-7-9-13-28(16-18(28)8-2)19-10-11-20(29)23-22(19)24-21-17(12-14-30-24)15-26(3,4)25(21)27(23,5)6/h9,11-15,18-19H,7-8,10,16H2,1-6H3
InChIKeyWQLNXERUPOUEQY-UHFFFAOYSA-N
MW403.59 g/mol
LogP6.10
Rot. Bonds4

About 3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene

3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene (PubChem CID 155300341) has the molecular formula C28H34FN and a molecular weight of 403.59 g/mol. Its IUPAC name is 3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene.

Molecular Properties

Compound Name3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene
PubChem CID155300341
Molecular FormulaC28H34FN
Molecular Weight403.59 g/mol
Exact Mass403.27
IUPAC Name3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene
SMILESCCC=CC1(C2CC=C(F)C3=C2c2nccc4c2=C(C(C)(C)C=4)C3(C)C)CC1CC
InChIInChI=1S/C28H34FN/c1-7-9-13-28(16-18(28)8-2)19-10-11-20(29)23-22(19)24-21-17(12-14-30-24)15-26(3,4)25(21)27(23,5)6/h9,11-15,18-19H,7-8,10,16H2,1-6H3
InChIKeyWQLNXERUPOUEQY-UHFFFAOYSA-N
XLogP6.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene?
The IUPAC name of 3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene (CID 155300341) is 3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene.
What is the SMILES notation for 3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene?
The canonical SMILES for 3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene is CCC=CC1(C2CC=C(F)C3=C2c2nccc4c2=C(C(C)(C)C=4)C3(C)C)CC1CC.
What is the InChIKey of 3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene?
The InChIKey is WQLNXERUPOUEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN/c1-7-9-13-28(16-18(28)8-2)19-10-11-20(29)23-22(19)24-21-17(12-14-30-24)15-26(3,4)25(21)27(23,5)6/h9,11-15,18-19H,7-8,10,16H2,1-6H3.
What are the key properties of 3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene?
3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene has a molecular weight of 403.59 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-but-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene is sourced from PubChem (CID 155300341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).