(3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one

C23H45NOSn — CID 11248405

IUPAC(3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one
SMILESCCCC[Sn](/C=C1/CCCCN(CC(C)C)C1=O)(CCCC)CCCC
InChIInChI=1S/C11H18NO.3C4H9.Sn/c1-9(2)8-12-7-5-4-6-10(3)11(12)13;3*1-3-4-2;/h3,9H,4-8H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyOWCQUIVRSLNWDG-UHFFFAOYSA-N
MW470.33 g/mol
LogP6.97
Rot. Bonds12

About (3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one

(3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one (PubChem CID 11248405) has the molecular formula C23H45NOSn and a molecular weight of 470.33 g/mol. Its IUPAC name is (3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one.

Molecular Properties

Compound Name(3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one
PubChem CID11248405
Molecular FormulaC23H45NOSn
Molecular Weight470.33 g/mol
Exact Mass471.25
IUPAC Name(3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one
SMILESCCCC[Sn](/C=C1/CCCCN(CC(C)C)C1=O)(CCCC)CCCC
InChIInChI=1S/C11H18NO.3C4H9.Sn/c1-9(2)8-12-7-5-4-6-10(3)11(12)13;3*1-3-4-2;/h3,9H,4-8H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyOWCQUIVRSLNWDG-UHFFFAOYSA-N
XLogP6.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.33
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one?
The IUPAC name of (3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one (CID 11248405) is (3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one.
What is the SMILES notation for (3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one?
The canonical SMILES for (3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one is CCCC[Sn](/C=C1/CCCCN(CC(C)C)C1=O)(CCCC)CCCC.
What is the InChIKey of (3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one?
The InChIKey is OWCQUIVRSLNWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO.3C4H9.Sn/c1-9(2)8-12-7-5-4-6-10(3)11(12)13;3*1-3-4-2;/h3,9H,4-8H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of (3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one?
(3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one has a molecular weight of 470.33 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(2-methylpropyl)-3-(tributylstannylmethylidene)azepan-2-one is sourced from PubChem (CID 11248405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).