(10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane

C29H42FN — CID 130371001

About (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane

(10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane (PubChem CID 130371001) has the molecular formula C29H42FN and a molecular weight of 423.66 g/mol. Its IUPAC name is (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane.

Molecular Properties

• Compound Name: (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane
• PubChem CID: 130371001
• Molecular Formula: C29H42FN
• Molecular Weight: 423.66 g/mol
• Exact Mass: 423.33
• IUPAC Name: (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane
• SMILES: C=C/C=C\C/C=C1\CCCC2(CCN(C3C(=C)C(C)C=CC(C(C)(C)C)=C3F)CC2)C1
• InChI: InChI=1S/C29H42FN/c1-7-8-9-10-12-24-13-11-16-29(21-24)17-19-31(20-18-29)27-23(3)22(2)14-15-25(26(27)30)28(4,5)6/h7-9,12,14-15,22,27H,1,3,10-11,13,16-21H2,2,4-6H3/b9-8-,24-12+
• InChIKey: QHLVMRVPCOOAGA-CGNHQEQESA-N
• XLogP: 8.10
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.66
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane?

The IUPAC name of (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane (CID 130371001) is (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane.

What is the SMILES notation for (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane?

The canonical SMILES for (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane is C=C/C=C\C/C=C1\CCCC2(CCN(C3C(=C)C(C)C=CC(C(C)(C)C)=C3F)CC2)C1.

What is the InChIKey of (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane?

The InChIKey is QHLVMRVPCOOAGA-CGNHQEQESA-N. The full InChI is InChI=1S/C29H42FN/c1-7-8-9-10-12-24-13-11-16-29(21-24)17-19-31(20-18-29)27-23(3)22(2)14-15-25(26(27)30)28(4,5)6/h7-9,12,14-15,22,27H,1,3,10-11,13,16-21H2,2,4-6H3/b9-8-,24-12+.

What are the key properties of (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane?

(10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane has a molecular weight of 423.66 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane is sourced from PubChem (CID 130371001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).