(3E)-3-(tributylstannylmethylidene)azepan-2-one

C19H37NOSn — CID 177475132

IUPAC(3E)-3-(tributylstannylmethylidene)azepan-2-one
SMILESCCCC[Sn](/C=C1\CCCCNC1=O)(CCCC)CCCC
InChIInChI=1S/C7H10NO.3C4H9.Sn/c1-6-4-2-3-5-8-7(6)9;3*1-3-4-2;/h1H,2-5H2,(H,8,9);3*1,3-4H2,2H3;
InChIKeyUMECFKCNCWLBHG-UHFFFAOYSA-N
MW414.22 g/mol
LogP5.60
Rot. Bonds10

About (3E)-3-(tributylstannylmethylidene)azepan-2-one

(3E)-3-(tributylstannylmethylidene)azepan-2-one (PubChem CID 177475132) has the molecular formula C19H37NOSn and a molecular weight of 414.22 g/mol. Its IUPAC name is (3E)-3-(tributylstannylmethylidene)azepan-2-one.

Molecular Properties

Compound Name(3E)-3-(tributylstannylmethylidene)azepan-2-one
PubChem CID177475132
Molecular FormulaC19H37NOSn
Molecular Weight414.22 g/mol
Exact Mass415.19
IUPAC Name(3E)-3-(tributylstannylmethylidene)azepan-2-one
SMILESCCCC[Sn](/C=C1\CCCCNC1=O)(CCCC)CCCC
InChIInChI=1S/C7H10NO.3C4H9.Sn/c1-6-4-2-3-5-8-7(6)9;3*1-3-4-2;/h1H,2-5H2,(H,8,9);3*1,3-4H2,2H3;
InChIKeyUMECFKCNCWLBHG-UHFFFAOYSA-N
XLogP5.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.22
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6Z)-6-(tributylstannylmethylidene)-1,4-oxazepan-5-one
CID 177482261
(3Z)-1-propyl-3-(tributylstannylmethylidene)pyrrolidin-2-one
CID 177469313
hexadecane;pyrrolidin-2-one
CID 158475613
(3E)-3-(fluoromethylidene)piperidin-2-one
CID 144731040
azepan-2-one;benzene;1-chlorobutane
CID 174949082
1,2-di(pentylidene)cyclohexane
CID 11356709
2,6-di(pentylidene)cyclohexan-1-one
CID 70979876
(5Z)-N-phenyl-5-(tributylstannylmethylidene)-3,4-dihydro-2H-pyridin-6-amine
CID 177390546
1-butyl-1,3-diazepan-2-one
CID 150099536
(2E)-2-octylidenecyclohexan-1-one
CID 6441359
cyclopentanone;heptane
CID 20975482
3-methylideneazocan-2-one
CID 53387964

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(tributylstannylmethylidene)azepan-2-one?
The IUPAC name of (3E)-3-(tributylstannylmethylidene)azepan-2-one (CID 177475132) is (3E)-3-(tributylstannylmethylidene)azepan-2-one.
What is the SMILES notation for (3E)-3-(tributylstannylmethylidene)azepan-2-one?
The canonical SMILES for (3E)-3-(tributylstannylmethylidene)azepan-2-one is CCCC[Sn](/C=C1\CCCCNC1=O)(CCCC)CCCC.
What is the InChIKey of (3E)-3-(tributylstannylmethylidene)azepan-2-one?
The InChIKey is UMECFKCNCWLBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO.3C4H9.Sn/c1-6-4-2-3-5-8-7(6)9;3*1-3-4-2;/h1H,2-5H2,(H,8,9);3*1,3-4H2,2H3;.
What are the key properties of (3E)-3-(tributylstannylmethylidene)azepan-2-one?
(3E)-3-(tributylstannylmethylidene)azepan-2-one has a molecular weight of 414.22 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(tributylstannylmethylidene)azepan-2-one is sourced from PubChem (CID 177475132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).